2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one

C30H31F2NO2 — CID 20586674

IUPAC2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCc1ccc(C(=O)C2=C(C3CCCC3)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C30H31F2NO2/c1-17-8-10-19(11-9-17)29(35)27-25(20-12-13-21(31)22(32)14-20)26-23(15-30(2,3)16-24(26)34)33-28(27)18-6-4-5-7-18/h8-14,18,25,33H,4-7,15-16H2,1-3H3
InChIKeyNVIXPIFQEUJVFS-UHFFFAOYSA-N
MW475.58 g/mol
LogP6.93
Rot. Bonds4

About 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one

2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 20586674) has the molecular formula C30H31F2NO2 and a molecular weight of 475.58 g/mol. Its IUPAC name is 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID20586674
Molecular FormulaC30H31F2NO2
Molecular Weight475.58 g/mol
Exact Mass475.23
IUPAC Name2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCc1ccc(C(=O)C2=C(C3CCCC3)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C30H31F2NO2/c1-17-8-10-19(11-9-17)29(35)27-25(20-12-13-21(31)22(32)14-20)26-23(15-30(2,3)16-24(26)34)33-28(27)18-6-4-5-7-18/h8-14,18,25,33H,4-7,15-16H2,1-3H3
InChIKeyNVIXPIFQEUJVFS-UHFFFAOYSA-N
XLogP6.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

4-(3-fluorophenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 2997107
10-(4-butylphenyl)-7,7-dimethyl-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3130893
3-Butanoyl-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 118731798
2,7,7-Trimethyl-3-pentanoyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 118731799
4-(2,4-difluorophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
CID 17122372
7,7-dimethyl-10-[4-(propan-2-yl)phenyl]-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 2913226
10-(4-tert-butylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3149272
10-[4-(propan-2-yl)phenyl]-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3147417
3,3,6,6-Tetramethyl-9-phenyl-3,4,6,7,9,10-hexahydro-1,8(2H,5H)-acridinedione
CID 623300
3,3,6,6-Tetramethyl-9-p-tolyl-3,4,6,7,9,10-hexahydro-2H,5H-acridine-1,8-dione
CID 985441
10-(4-ethylphenyl)-6,7,8,10-tetrahydro-5H-indeno[1,2-b]quinoline-9,11-dione
CID 3156663
3,3,6,6-Tetramethyl-9-(4-propan-2-ylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 983416

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 20586674) is 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one is Cc1ccc(C(=O)C2=C(C3CCCC3)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is NVIXPIFQEUJVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO2/c1-17-8-10-19(11-9-17)29(35)27-25(20-12-13-21(31)22(32)14-20)26-23(15-30(2,3)16-24(26)34)33-28(27)18-6-4-5-7-18/h8-14,18,25,33H,4-7,15-16H2,1-3H3.
What are the key properties of 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one?
2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 475.58 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 20586674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).