1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

C27H30ClFN2O2 — CID 164618349

IUPAC1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIInChI=1S/C27H30ClFN2O2/c28-21-6-1-4-19(17-21)25(32)31-15-2-5-18-16-20(7-12-24(18)31)27(13-3-14-27)26(33)30-23-10-8-22(29)9-11-23/h1,4,6,8-11,17-18,20,24H,2-3,5,7,12-16H2,(H,30,33)
InChIKeyWNGYCURBOWVNHW-UHFFFAOYSA-N
MW469.00 g/mol
LogP6.31
Rot. Bonds4

About 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 164618349) has the molecular formula C27H30ClFN2O2 and a molecular weight of 469.00 g/mol. Its IUPAC name is 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID164618349
Molecular FormulaC27H30ClFN2O2
Molecular Weight469.00 g/mol
Exact Mass468.20
IUPAC Name1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIInChI=1S/C27H30ClFN2O2/c28-21-6-1-4-19(17-21)25(32)31-15-2-5-18-16-20(7-12-24(18)31)27(13-3-14-27)26(33)30-23-10-8-22(29)9-11-23/h1,4,6,8-11,17-18,20,24H,2-3,5,7,12-16H2,(H,30,33)
InChIKeyWNGYCURBOWVNHW-UHFFFAOYSA-N
XLogP6.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-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

4-Chloro-3-[1-(2-Chloro-6-Fluorobenzoyl)-1,2,3,4-Tetrahydroquinolin-6-Yl]-N-Methylbenzamide
CID 72720885
4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
CID 142580447
3-chloro-N-[4-[1-[(4-fluorophenyl)carbamoyl]cyclobutyl]phenyl]benzamide
CID 138544339
3-chloro-N-{4-[1-(propylcarbamoyl)cyclobutyl]phenyl}benzamide
CID 146018272
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-methylbenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964991
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]-3-methylbenzamide
CID 145971330
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
(2R)-2-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)propanamide
CID 164617677
3-Chloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10548464
3,5-Dichloro-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-phenyl]-benzamide
CID 10741034

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 164618349) is 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is O=C(c1cccc(Cl)c1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21.
What is the InChIKey of 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is WNGYCURBOWVNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O2/c28-21-6-1-4-19(17-21)25(32)31-15-2-5-18-16-20(7-12-24(18)31)27(13-3-14-27)26(33)30-23-10-8-22(29)9-11-23/h1,4,6,8-11,17-18,20,24H,2-3,5,7,12-16H2,(H,30,33).
What are the key properties of 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 469.00 g/mol, XLogP of 6.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorobenzoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 164618349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).