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2-[4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(2-methylphenyl)acetamide structure
2-[4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(2-methylphenyl)acetamide structure

2-[4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(2-methylphenyl)acetamide

Iupac Name:methyl (Z)-2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate
CAS No.:76-66-4
Molecular Weight:384.476
1. Names and Identifiers
1.1 Name
2-[4-(5-Ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-6,7,8,9-tetrahydro-5H-pyrimido[1,6-a]azepin-2-yl]-N-(2-methylphenyl)acetamide
1.2 Synonyms

1775403-06-9 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-1H,2H,3H,5H,6H,7H,8H,9H-pyrimido[1,6-a]azepin-2-yl]-N-(2-methylphenyl)acetamide 2-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)-1,3-dioxo-3,5,6,7,8,9-hexahydropyrimido[1,6-a]azepin-2(1H)-yl]-N-(2-methylphenyl)acetamide AKOS025179608 BS-8128 HTS022222 KS-00003JNV ZINC169763959

1.3 CAS No.
76-66-4
1.4 CID
5281408
1.5 Molecular Formula
C20H22N4O3 (isomer)
1.6 Inchi
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
1.7 InChkey
DAXYUDFNWXHGBE-KAXDATADSA-N
1.8 Canonical Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
1.9 Isomers Smiles
CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
2. 3D Conformer
3. Properties
3.1 Melting Point
216°; mp 197-199° (Ban et al., loc. cit.)
3.2 Refractive Index
1.596
3.3 Alpha
D13 -14.7° (c = 2.5 in chloroform)
4. Safety and Handling
4.1 Safety Statements
S24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:384.476g/mol
  • Molecular Formula:C20H22N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:384.205
  • Monoisotopic Mass:384.205
  • Complexity:663
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:67.9A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgBAAAAHgAQAAAADyjhmAYyyIPABACI AiXSWACCCAAhIgAIiAEIZMgIJDrA9ZGEIAhklADI6Iec2eOfgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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