N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

C22H19ClN4O2 — CID 9456142

IUPACN-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c23-18-12-16(8-6-15(18)13-24)25-21(28)14-7-9-17-19(11-14)26-20-5-3-1-2-4-10-27(20)22(17)29/h6-9,11-12H,1-5,10H2,(H,25,28)
InChIKeyIKKNJJCZAUUGOJ-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.29
Rot. Bonds2

About N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide

N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 9456142) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID9456142
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC NameN-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESN#Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1Cl
InChIInChI=1S/C22H19ClN4O2/c23-18-12-16(8-6-15(18)13-24)25-21(28)14-7-9-17-19(11-14)26-20-5-3-1-2-4-10-27(20)22(17)29/h6-9,11-12H,1-5,10H2,(H,25,28)
InChIKeyIKKNJJCZAUUGOJ-UHFFFAOYSA-N
XLogP4.29
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide with MolForge

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Related Compounds

N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
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
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-(4-acetamidophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 26718308
N-(1H-indazol-5-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 134037469
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25496637
N-(3-methoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17496151
N-[4-(difluoromethylsulfanyl)phenyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 26718293
N-(4-ethylsulfonylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 16604133
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 9456142) is N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is N#Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1Cl.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is IKKNJJCZAUUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-18-12-16(8-6-15(18)13-24)25-21(28)14-7-9-17-19(11-14)26-20-5-3-1-2-4-10-27(20)22(17)29/h6-9,11-12H,1-5,10H2,(H,25,28).
What are the key properties of N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 406.87 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 9456142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).