2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one

C27H26FNO2S — CID 21334054

IUPAC2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(C3CCCC3)c(C(=O)c3ccc(F)cc3)c2-c2ccsc2)C1
InChIInChI=1S/C27H26FNO2S/c1-27(2)13-20-23(21(30)14-27)22(18-11-12-32-15-18)24(25(29-20)16-5-3-4-6-16)26(31)17-7-9-19(28)10-8-17/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyJYOVYJVUXOPAAW-UHFFFAOYSA-N
MW447.58 g/mol
LogP6.99
Rot. Bonds4

About 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one

2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one (PubChem CID 21334054) has the molecular formula C27H26FNO2S and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one
PubChem CID21334054
Molecular FormulaC27H26FNO2S
Molecular Weight447.58 g/mol
Exact Mass447.17
IUPAC Name2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2c(nc(C3CCCC3)c(C(=O)c3ccc(F)cc3)c2-c2ccsc2)C1
InChIInChI=1S/C27H26FNO2S/c1-27(2)13-20-23(21(30)14-27)22(18-11-12-32-15-18)24(25(29-20)16-5-3-4-6-16)26(31)17-7-9-19(28)10-8-17/h7-12,15-16H,3-6,13-14H2,1-2H3
InChIKeyJYOVYJVUXOPAAW-UHFFFAOYSA-N
XLogP6.99
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one with MolForge

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Related Compounds

8-anilino-6-thiophen-3-yl-3,4-dihydro-2H-phenanthridine-1,7,10-trione
CID 53361724
2-(Thiophen-2-yl)-7,8-dihydroquinolin-5(6H)-one
CID 12519802
4-Ethyl-2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
CID 2241392
7,7-Dimethyl-2-(2-thienyl)-6,8-dihydroquinolin-5-one
CID 53324821
6-thiophen-3-yl-3,4-dihydro-2H-phenanthridine-1,7,10-trione
CID 53376163
6,6-Dimethyl-2-(2-thienyl)-7,8-dihydroquinolin-5-one
CID 53375549
7-Tert-butyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(thiophen-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3819288
[4-Phenyl-2-(trifluoromethyl)quinolin-3-yl]-thiophen-2-ylmethanone
CID 16655274
4-Ethyl-7,7-dimethyl-5-oxo-2-[(2-oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2056173
[3-Amino-7-tert-butyl-4-(thiophen-2-yl)-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl](4-fluorophenyl)methanone
CID 5258850
2-Cyclopentyl-7,7-dimethyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]-6,8-dihydroquinolin-5-one
CID 9870479
2-Cyclopentyl-4-(3,4-difluorophenyl)-7,7-dimethyl-3-(4-methylbenzoyl)-6,8-dihydroquinolin-5-one
CID 20586675

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one (CID 21334054) is 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2c(nc(C3CCCC3)c(C(=O)c3ccc(F)cc3)c2-c2ccsc2)C1.
What is the InChIKey of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one?
The InChIKey is JYOVYJVUXOPAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO2S/c1-27(2)13-20-23(21(30)14-27)22(18-11-12-32-15-18)24(25(29-20)16-5-3-4-6-16)26(31)17-7-9-19(28)10-8-17/h7-12,15-16H,3-6,13-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one?
2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one has a molecular weight of 447.58 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 21334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).