[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C27H25ClFNO — CID 92771784

IUPAC[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccccc2[C@H]1c1ccccc1F)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H25ClFNO/c28-21-13-11-20(12-14-21)27(16-5-6-17-27)26(31)30-18-15-19-7-1-2-8-22(19)25(30)23-9-3-4-10-24(23)29/h1-4,7-14,25H,5-6,15-18H2/t25-/m0/s1
InChIKeySIWWUVKAXSBMOS-VWLOTQADSA-N
MW433.95 g/mol
LogP6.47
Rot. Bonds3

About [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92771784) has the molecular formula C27H25ClFNO and a molecular weight of 433.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92771784
Molecular FormulaC27H25ClFNO
Molecular Weight433.95 g/mol
Exact Mass433.16
IUPAC Name[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccccc2[C@H]1c1ccccc1F)C1(c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C27H25ClFNO/c28-21-13-11-20(12-14-21)27(16-5-6-17-27)26(31)30-18-15-19-7-1-2-8-22(19)25(30)23-9-3-4-10-24(23)29/h1-4,7-14,25H,5-6,15-18H2/t25-/m0/s1
InChIKeySIWWUVKAXSBMOS-VWLOTQADSA-N
XLogP6.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.95
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

[1-(4-chlorophenyl)cyclopentyl]-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095569
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92762278
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98400256
[1-(4-chlorophenyl)cyclopentyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153385
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 92767557
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92762007
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92771784) is [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCc2ccccc2[C@H]1c1ccccc1F)C1(c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is SIWWUVKAXSBMOS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25ClFNO/c28-21-13-11-20(12-14-21)27(16-5-6-17-27)26(31)30-18-15-19-7-1-2-8-22(19)25(30)23-9-3-4-10-24(23)29/h1-4,7-14,25H,5-6,15-18H2/t25-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 433.95 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopentyl]-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92771784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).