[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone

C24H20Cl3NO3 — CID 92773137

IUPAC[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C24H20Cl3NO3/c1-30-21-12-14-9-10-28(24(29)15-7-8-19(26)20(27)11-15)23(17(14)13-22(21)31-2)16-5-3-4-6-18(16)25/h3-8,11-13,23H,9-10H2,1-2H3/t23-/m1/s1
InChIKeyBHWGHDRRIAIYSF-HSZRJFAPSA-N
MW476.79 g/mol
LogP6.45
Rot. Bonds4

About [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone

[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 92773137) has the molecular formula C24H20Cl3NO3 and a molecular weight of 476.79 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
PubChem CID92773137
Molecular FormulaC24H20Cl3NO3
Molecular Weight476.79 g/mol
Exact Mass475.05
IUPAC Name[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(Cl)c(Cl)c1)CC2
InChIInChI=1S/C24H20Cl3NO3/c1-30-21-12-14-9-10-28(24(29)15-7-8-19(26)20(27)11-15)23(17(14)13-22(21)31-2)16-5-3-4-6-18(16)25/h3-8,11-13,23H,9-10H2,1-2H3/t23-/m1/s1
InChIKeyBHWGHDRRIAIYSF-HSZRJFAPSA-N
XLogP6.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(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
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone (CID 92773137) is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(Cl)c(Cl)c1)CC2.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is BHWGHDRRIAIYSF-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20Cl3NO3/c1-30-21-12-14-9-10-28(24(29)15-7-8-19(26)20(27)11-15)23(17(14)13-22(21)31-2)16-5-3-4-6-18(16)25/h3-8,11-13,23H,9-10H2,1-2H3/t23-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone?
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 476.79 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 92773137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).