1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid

C24H23N3O4 — CID 166228663

IUPAC1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H23N3O4/c28-21(26-24(23(30)31)12-11-15-6-3-4-7-18(15)24)16-9-10-17-19(14-16)25-20-8-2-1-5-13-27(20)22(17)29/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,26,28)(H,30,31)
InChIKeyPQYDILNTZCCQKZ-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.78
Rot. Bonds3

About 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid

1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid (PubChem CID 166228663) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
PubChem CID166228663
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H23N3O4/c28-21(26-24(23(30)31)12-11-15-6-3-4-7-18(15)24)16-9-10-17-19(14-16)25-20-8-2-1-5-13-27(20)22(17)29/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,26,28)(H,30,31)
InChIKeyPQYDILNTZCCQKZ-UHFFFAOYSA-N
XLogP2.78
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid with MolForge

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Related Compounds

1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530412
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 20888942
N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4878047
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 154833787
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936

Frequently Asked Questions

What is the IUPAC name of 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid (CID 166228663) is 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid is O=C(NC1(C(=O)O)CCc2ccccc21)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is PQYDILNTZCCQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-21(26-24(23(30)31)12-11-15-6-3-4-7-18(15)24)16-9-10-17-19(14-16)25-20-8-2-1-5-13-27(20)22(17)29/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,26,28)(H,30,31).
What are the key properties of 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid?
1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 417.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 166228663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).