2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one

C27H28FNO2S — CID 21334053

IUPAC2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(F)cc1)C2c1ccsc1
InChIInChI=1S/C27H28FNO2S/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/h7-12,15-16,22,29H,3-6,13-14H2,1-2H3
InChIKeyRVQBPDCLHZTUNH-UHFFFAOYSA-N
MW449.59 g/mol
LogP6.54
Rot. Bonds4

About 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one

2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 21334053) has the molecular formula C27H28FNO2S and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID21334053
Molecular FormulaC27H28FNO2S
Molecular Weight449.59 g/mol
Exact Mass449.18
IUPAC Name2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(F)cc1)C2c1ccsc1
InChIInChI=1S/C27H28FNO2S/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/h7-12,15-16,22,29H,3-6,13-14H2,1-2H3
InChIKeyRVQBPDCLHZTUNH-UHFFFAOYSA-N
XLogP6.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one with MolForge

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Related Compounds

2-cyclopentyl-4-thiophen-3-yl-3-[4-(trifluoromethyl)benzoyl]spiro[1,4,6,8-tetrahydroquinoline-7,1'-cyclobutane]-5-one;molecular hydrogen
CID 142825390
methyl 2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 22481035
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449
N-(2-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 6620698
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1084651
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548955
9,9-dimethyl-12-thiophen-3-yl-7,8,10,12-tetrahydropyrazino[2,3-a]acridin-11-one
CID 140930947
(6S)-2-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40581548
(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
(4R)-3-amino-2-benzoyl-4-(4-fluorophenyl)-7,7-dimethyl-4,6,8,9-tetrahydrothieno[2,3-b]quinolin-5-one
CID 27210714

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one (CID 21334053) is 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(F)cc1)C2c1ccsc1.
What is the InChIKey of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is RVQBPDCLHZTUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2S/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/h7-12,15-16,22,29H,3-6,13-14H2,1-2H3.
What are the key properties of 2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one?
2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 449.59 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 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-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 21334053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).