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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

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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：C_₁₄H_₁₇N_₃O_₂S
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3.Computational chemical data

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