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

C23H20ClNO — CID 92767919

IUPAC[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClNO/c1-16-10-12-18(13-11-16)23(26)25-15-14-17-6-2-3-7-19(17)22(25)20-8-4-5-9-21(20)24/h2-13,22H,14-15H2,1H3/t22-/m0/s1
InChIKeyUSXGUXFHRLCCDQ-QFIPXVFZSA-N
MW361.87 g/mol
LogP5.44
Rot. Bonds2

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

[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (PubChem CID 92767919) has the molecular formula C23H20ClNO and a molecular weight of 361.87 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
PubChem CID92767919
Molecular FormulaC23H20ClNO
Molecular Weight361.87 g/mol
Exact Mass361.12
IUPAC Name[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C23H20ClNO/c1-16-10-12-18(13-11-16)23(26)25-15-14-17-6-2-3-7-19(17)22(25)20-8-4-5-9-21(20)24/h2-13,22H,14-15H2,1H3/t22-/m0/s1
InChIKeyUSXGUXFHRLCCDQ-QFIPXVFZSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.87
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772095
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 92772096
(4-chlorophenyl)-[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095397
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92819883
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenylphenyl)methanone
CID 92773135
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone (CID 92767919) is [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3ccccc3[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
The InChIKey is USXGUXFHRLCCDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20ClNO/c1-16-10-12-18(13-11-16)23(26)25-15-14-17-6-2-3-7-19(17)22(25)20-8-4-5-9-21(20)24/h2-13,22H,14-15H2,1H3/t22-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone?
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone has a molecular weight of 361.87 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 92767919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).