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

C24H29N3O2 — CID 4878047

IUPACN-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H29N3O2/c28-22(26-24-12-15-8-16(13-24)10-17(9-15)14-24)18-5-6-19-20(11-18)25-21-4-2-1-3-7-27(21)23(19)29/h5-6,11,15-17H,1-4,7-10,12-14H2,(H,26,28)
InChIKeyYBIHOOSBUCMRED-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.82
Rot. Bonds2

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

N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 4878047) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID4878047
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC NameN-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C24H29N3O2/c28-22(26-24-12-15-8-16(13-24)10-17(9-15)14-24)18-5-6-19-20(11-18)25-21-4-2-1-3-7-27(21)23(19)29/h5-6,11,15-17H,1-4,7-10,12-14H2,(H,26,28)
InChIKeyYBIHOOSBUCMRED-UHFFFAOYSA-N
XLogP3.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide 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
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)amino]propanoic acid
CID 119351395
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7598648
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 4878047) is N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is YBIHOOSBUCMRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-22(26-24-12-15-8-16(13-24)10-17(9-15)14-24)18-5-6-19-20(11-18)25-21-4-2-1-3-7-27(21)23(19)29/h5-6,11,15-17H,1-4,7-10,12-14H2,(H,26,28).
What are the key properties of N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 4878047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).