12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

C26H28N4O3 — CID 31303437

IUPAC12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C26H28N4O3/c31-24(28-21-10-5-4-9-19(21)25(32)29-14-6-2-7-15-29)18-12-13-20-22(17-18)27-23-11-3-1-8-16-30(23)26(20)33/h4-5,9-10,12-13,17H,1-3,6-8,11,14-16H2,(H,28,31)
InChIKeyDZEWSNDXICQBII-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.00
Rot. Bonds3

About 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide

12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 31303437) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound Name12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID31303437
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C26H28N4O3/c31-24(28-21-10-5-4-9-19(21)25(32)29-14-6-2-7-15-29)18-12-13-20-22(17-18)27-23-11-3-1-8-16-30(23)26(20)33/h4-5,9-10,12-13,17H,1-3,6-8,11,14-16H2,(H,28,31)
InChIKeyDZEWSNDXICQBII-UHFFFAOYSA-N
XLogP4.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-carbamoylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9398991
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N'-(2-bromobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 27672300
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-(2-butan-2-ylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17499705
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 34656418
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
12-oxo-N-(4-phenylphenyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598609
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-(2,5-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 19590900
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8928103

Frequently Asked Questions

What is the IUPAC name of 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 31303437) is 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is DZEWSNDXICQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-24(28-21-10-5-4-9-19(21)25(32)29-14-6-2-7-15-29)18-12-13-20-22(17-18)27-23-11-3-1-8-16-30(23)26(20)33/h4-5,9-10,12-13,17H,1-3,6-8,11,14-16H2,(H,28,31).
What are the key properties of 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 31303437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).