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

C22H22FN3O2 — CID 9455113

IUPACN-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-14-7-10-18(17(23)12-14)25-21(27)15-8-9-16-19(13-15)24-20-6-4-2-3-5-11-26(20)22(16)28/h7-10,12-13H,2-6,11H2,1H3,(H,25,27)
InChIKeyLJVVONXNVBQUAN-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.21
Rot. Bonds2

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

N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (PubChem CID 9455113) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
PubChem CID9455113
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(F)c1
InChIInChI=1S/C22H22FN3O2/c1-14-7-10-18(17(23)12-14)25-21(27)15-8-9-16-19(13-15)24-20-6-4-2-3-5-11-26(20)22(16)28/h7-10,12-13H,2-6,11H2,1H3,(H,25,27)
InChIKeyLJVVONXNVBQUAN-UHFFFAOYSA-N
XLogP4.21
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[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-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
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-(2-fluorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 8780410
N-(2-chloro-4-fluorophenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 25496637
N-(3,4-difluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4588363
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
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
12-oxo-N-[2-(piperidine-1-carbonyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 31303437
12-oxo-N-[4-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 7961971
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide (CID 9455113) is N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is Cc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
The InChIKey is LJVVONXNVBQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-14-7-10-18(17(23)12-14)25-21(27)15-8-9-16-19(13-15)24-20-6-4-2-3-5-11-26(20)22(16)28/h7-10,12-13H,2-6,11H2,1H3,(H,25,27).
What are the key properties of N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide?
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide is sourced from PubChem (CID 9455113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).