2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one

C29H29F2NO2 — CID 54043277

IUPAC2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(F)cc3)C2c2ccc(F)cc2)C1
InChIInChI=1S/C29H29F2NO2/c1-29(2)15-22-25(23(33)16-29)24(17-7-11-20(30)12-8-17)26(27(32-22)18-5-3-4-6-18)28(34)19-9-13-21(31)14-10-19/h7-14,18,24-25H,3-6,15-16H2,1-2H3
InChIKeyLNVGSQDWUZAWRH-UHFFFAOYSA-N
MW461.55 g/mol
LogP6.84
Rot. Bonds4

About 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one

2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one (PubChem CID 54043277) has the molecular formula C29H29F2NO2 and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
PubChem CID54043277
Molecular FormulaC29H29F2NO2
Molecular Weight461.55 g/mol
Exact Mass461.22
IUPAC Name2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(F)cc3)C2c2ccc(F)cc2)C1
InChIInChI=1S/C29H29F2NO2/c1-29(2)15-22-25(23(33)16-29)24(17-7-11-20(30)12-8-17)26(27(32-22)18-5-3-4-6-18)28(34)19-9-13-21(31)14-10-19/h7-14,18,24-25H,3-6,15-16H2,1-2H3
InChIKeyLNVGSQDWUZAWRH-UHFFFAOYSA-N
XLogP6.84
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

7,7-dimethyl-10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850861
10-Phenyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2856914
10-(4-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113146
10-(4-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113147
10-(3-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850447
10-(4-fluorophenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113148
7,7-dimethyl-10-(3-methylphenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2852023
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
CID 10279238
2-Cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-trifluoromethylbenzoyl)4,6,7,8-tetrahydro-1h-quinolin-5-one
CID 15859008
2-Cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 20586674
5-(2,3,4,5,6,7,8,9-octahydro-3,3,6,6-tetramethyl-1,8-dioxo-1H-acridin-9-yl)-2-fluorobenzonitrile
CID 22117829

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one (CID 54043277) is 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2C(=NC(C3CCCC3)=C(C(=O)c3ccc(F)cc3)C2c2ccc(F)cc2)C1.
What is the InChIKey of 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one?
The InChIKey is LNVGSQDWUZAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO2/c1-29(2)15-22-25(23(33)16-29)24(17-7-11-20(30)12-8-17)26(27(32-22)18-5-3-4-6-18)28(34)19-9-13-21(31)14-10-19/h7-14,18,24-25H,3-6,15-16H2,1-2H3.
What are the key properties of 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one?
2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one has a molecular weight of 461.55 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 54043277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).