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

C21H27N3O2 — CID 7598648

IUPACN-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)23-20(25)15-10-11-16-18(13-15)22-19-9-3-2-6-12-24(19)21(16)26/h10-11,13-14,17H,2-9,12H2,1H3,(H,23,25)/t14-,17-/m0/s1
InChIKeyDURFAVMNMPNPGN-YOEHRIQHSA-N
MW353.47 g/mol
LogP3.43
Rot. Bonds2

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

N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (PubChem CID 7598648) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
PubChem CID7598648
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)23-20(25)15-10-11-16-18(13-15)22-19-9-3-2-6-12-24(19)21(16)26/h10-11,13-14,17H,2-9,12H2,1H3,(H,23,25)/t14-,17-/m0/s1
InChIKeyDURFAVMNMPNPGN-YOEHRIQHSA-N
XLogP3.43
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-cycloheptyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22550936
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 7270068
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 8525951
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 24819970
N'-(cyclopentanecarbonyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 8873292
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
N-cyclopropyl-N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33344564
N-(4-methylpiperazin-1-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9205066
9-oxo-N-(1-propan-2-ylpiperidin-4-yl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 17456065
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
cyclohexyl 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 35531647

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide (CID 7598648) is N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is C[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is DURFAVMNMPNPGN-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-7-4-5-8-17(14)23-20(25)15-10-11-16-18(13-15)22-19-9-3-2-6-12-24(19)21(16)26/h10-11,13-14,17H,2-9,12H2,1H3,(H,23,25)/t14-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide?
N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 7598648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).