(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one

C27H27ClFNO — CID 147263671

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one
SMILESC=CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27ClFNO/c1-2-3-21(16-27(31)20-8-10-22(28)11-9-20)18-4-6-19(7-5-18)24-14-15-30-26-13-12-23(29)17-25(24)26/h2,8-15,17-19,21H,1,3-7,16H2/t18?,19?,21-/m0/s1
InChIKeyCPBFYEOTHSCJRK-GRERDSQWSA-N
MW435.97 g/mol
LogP7.77
Rot. Bonds7

About (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one

(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one (PubChem CID 147263671) has the molecular formula C27H27ClFNO and a molecular weight of 435.97 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one
PubChem CID147263671
Molecular FormulaC27H27ClFNO
Molecular Weight435.97 g/mol
Exact Mass435.18
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one
SMILESC=CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C27H27ClFNO/c1-2-3-21(16-27(31)20-8-10-22(28)11-9-20)18-4-6-19(7-5-18)24-14-15-30-26-13-12-23(29)17-25(24)26/h2,8-15,17-19,21H,1,3-7,16H2/t18?,19?,21-/m0/s1
InChIKeyCPBFYEOTHSCJRK-GRERDSQWSA-N
XLogP7.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

AV-608
CID 9917079
(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
2-(4-chlorophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397532
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
N-(4'-fluorobutyrophenone)-4-(4-chlorophenyl)pyridinium
CID 9975463
3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-fluorobenzamide
CID 6473490
(4-Chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl]methanone
CID 1251584
4-(4-chlorophenyl)-N-[3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
CID 18436055
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
4-chloro-N-[1-[(1R,5S)-3-(6-fluoroquinolin-4-yl)-6-bicyclo[3.1.0]hexanyl]ethyl]benzamide
CID 164615202
2-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1223053

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one (CID 147263671) is (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one is C=CC[C@@H](CC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one?
The InChIKey is CPBFYEOTHSCJRK-GRERDSQWSA-N. The full InChI is InChI=1S/C27H27ClFNO/c1-2-3-21(16-27(31)20-8-10-22(28)11-9-20)18-4-6-19(7-5-18)24-14-15-30-26-13-12-23(29)17-25(24)26/h2,8-15,17-19,21H,1,3-7,16H2/t18?,19?,21-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one?
(3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one has a molecular weight of 435.97 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]hex-5-en-1-one is sourced from PubChem (CID 147263671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).