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F3398-4782 structure
F3398-4782 structure

F3398-4782

Iupac Name:11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
CAS No.:1435488-37-1
Molecular Weight:638.817
1. Names and Identifiers
1.1 Name
F3398-4782
1.2 Synonyms

2-[4-(benzylthio)-1h-pyrrolo[3,2-c]pyridin-1-yl]-n-(2-methoxyethyl)acetamide AKOS005714107 BG01645206 c18h17fn4o3 HTS015844 MCULE-2836351851 MOLPORT-009-709-259 n-(2,4-dimethoxybenzyl)-1-(3-fluorophenyl)-1h-1,2,3-triazole-4-carboxamide n-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)-1,2,3-triazole-4-carboxamide STL083451 VU0620358-1 ZINC44167916

1.3 CAS No.
1435488-37-1
1.4 CID
71604307
1.5 Molecular Formula
C14H17N3O2S (isomer)
1.6 Inchi
InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
1.7 InChkey
XVBGRTMNFNMINE-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
1.9 Isomers Smiles
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:638.817g/mol
  • Molecular Formula:C14H17N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.7
  • Exact Mass:638.36928736
  • Monoisotopic Mass:638.36928736
  • Complexity:1060
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:97.4
  • Heavy Atom Count:47
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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