3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one

C26H25ClFNO — CID 157385287

IUPAC3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C26H25ClFNO/c27-19-4-1-17(2-5-19)3-8-25(30)23-16-26(23)12-9-18(10-13-26)21-11-14-29-24-7-6-20(28)15-22(21)24/h1-2,4-7,11,14-15,18,23H,3,8-10,12-13,16H2/t18?,23-,26?/m1/s1
InChIKeyWZQYUNDZVXYPOO-GRELRLAZSA-N
MW421.94 g/mol
LogP6.89
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one (PubChem CID 157385287) has the molecular formula C26H25ClFNO and a molecular weight of 421.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one
PubChem CID157385287
Molecular FormulaC26H25ClFNO
Molecular Weight421.94 g/mol
Exact Mass421.16
IUPAC Name3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2
InChIInChI=1S/C26H25ClFNO/c27-19-4-1-17(2-5-19)3-8-25(30)23-16-26(23)12-9-18(10-13-26)21-11-14-29-24-7-6-20(28)15-22(21)24/h1-2,4-7,11,14-15,18,23H,3,8-10,12-13,16H2/t18?,23-,26?/m1/s1
InChIKeyWZQYUNDZVXYPOO-GRELRLAZSA-N
XLogP6.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.94
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one 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
Adamantan-1-yl-(2-quinolin-3-yl-cyclopropyl)-methanone
CID 24759782
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
4-chloro-N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132108474
(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
(E)-1-(3,4-dichlorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 10592356
(4-Chlorophenyl)[1-(8-quinolinylmethyl)-3-piperidinyl]methanone
CID 16189937
(4-Chlorophenyl)[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 16190864

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one (CID 157385287) is 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)[C@H]1CC12CCC(c1ccnc3ccc(F)cc13)CC2.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one?
The InChIKey is WZQYUNDZVXYPOO-GRELRLAZSA-N. The full InChI is InChI=1S/C26H25ClFNO/c27-19-4-1-17(2-5-19)3-8-25(30)23-16-26(23)12-9-18(10-13-26)21-11-14-29-24-7-6-20(28)15-22(21)24/h1-2,4-7,11,14-15,18,23H,3,8-10,12-13,16H2/t18?,23-,26?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one has a molecular weight of 421.94 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S)-6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]propan-1-one is sourced from PubChem (CID 157385287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).