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

C21H19ClFN3O2 — CID 25496637

IUPACN-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H19ClFN3O2/c22-16-12-14(23)7-9-17(16)25-20(27)13-6-8-15-18(11-13)24-19-5-3-1-2-4-10-26(19)21(15)28/h6-9,11-12H,1-5,10H2,(H,25,27)
InChIKeyKQQWHWBCWPWHJI-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.56
Rot. Bonds2

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

N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 25496637) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID25496637
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC NameN-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3
InChIInChI=1S/C21H19ClFN3O2/c22-16-12-14(23)7-9-17(16)25-20(27)13-6-8-15-18(11-13)24-19-5-3-1-2-4-10-26(19)21(15)28/h6-9,11-12H,1-5,10H2,(H,25,27)
InChIKeyKQQWHWBCWPWHJI-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2,5-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 19590900
N-(4-bromo-2-chlorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979706
N'-(4-fluorobenzoyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbohydrazide
CID 58574387
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
N-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
12-oxo-N-phenyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4816890
N-(3-chloro-4-cyanophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9456142
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 31303437
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
N-(3-hydroxy-2-pyridinyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 46666743

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 25496637) is N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is O=C(Nc1ccc(F)cc1Cl)c1ccc2c(=O)n3c(nc2c1)CCCCCC3.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is KQQWHWBCWPWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-16-12-14(23)7-9-17(16)25-20(27)13-6-8-15-18(11-13)24-19-5-3-1-2-4-10-26(19)21(15)28/h6-9,11-12H,1-5,10H2,(H,25,27).
What are the key properties of N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 25496637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).