2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone

C26H25ClFNO — CID 157385931

IUPAC2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
SMILESCc1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C26H25ClFNO/c1-16-12-24-21(14-23(16)28)20(8-11-29-24)18-6-9-26(10-7-18)15-22(26)25(30)13-17-2-4-19(27)5-3-17/h2-5,8,11-12,14,18,22H,6-7,9-10,13,15H2,1H3
InChIKeyBNXHUNXFVLZWKF-UHFFFAOYSA-N
MW421.94 g/mol
LogP6.81
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone

2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone (PubChem CID 157385931) has the molecular formula C26H25ClFNO and a molecular weight of 421.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
PubChem CID157385931
Molecular FormulaC26H25ClFNO
Molecular Weight421.94 g/mol
Exact Mass421.16
IUPAC Name2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
SMILESCc1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F
InChIInChI=1S/C26H25ClFNO/c1-16-12-24-21(14-23(16)28)20(8-11-29-24)18-6-9-26(10-7-18)15-22(26)25(30)13-17-2-4-19(27)5-3-17/h2-5,8,11-12,14,18,22H,6-7,9-10,13,15H2,1H3
InChIKeyBNXHUNXFVLZWKF-UHFFFAOYSA-N
XLogP6.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone with MolForge

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Related Compounds

(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
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-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]acetamide
CID 132090134
4-chloro-N-[(2R)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propyl]benzamide
CID 132108380
(2S)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 135393338
(2R)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 138608753
(4-Chlorophenyl)[1-(quinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 16191138
(5R)-5-(4-chlorophenyl)-3-quinolin-6-ylcyclohex-2-en-1-one
CID 44143807
6,6-Dimethyl-2-(4-quinolin-3-ylphenyl)cyclohex-2-ene-1,4-dione
CID 46904845
8-(4-chlorophenyl)-11,11-dimethyl-8,10,11,12-tetrahydrobenzo[a]-4,7-phenanthrolin-9(7H)-one
CID 2899485
1-(4-Tert-butylphenyl)-2-(4,7-dichloroquinolin-1-ium-1-yl)ethanone
CID 3995606

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone (CID 157385931) is 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone is Cc1cc2nccc(C3CCC4(CC3)CC4C(=O)Cc3ccc(Cl)cc3)c2cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
The InChIKey is BNXHUNXFVLZWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO/c1-16-12-24-21(14-23(16)28)20(8-11-29-24)18-6-9-26(10-7-18)15-22(26)25(30)13-17-2-4-19(27)5-3-17/h2-5,8,11-12,14,18,22H,6-7,9-10,13,15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone?
2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone has a molecular weight of 421.94 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[6-(6-fluoro-7-methylquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone is sourced from PubChem (CID 157385931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).