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

C24H21ClFNO3 — CID 92771590

IUPAC[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C24H21ClFNO3/c1-29-21-13-16-11-12-27(24(28)15-7-9-17(26)10-8-15)23(19(16)14-22(21)30-2)18-5-3-4-6-20(18)25/h3-10,13-14,23H,11-12H2,1-2H3/t23-/m1/s1
InChIKeyTVCUSZDHTBZTTN-HSZRJFAPSA-N
MW425.89 g/mol
LogP5.28
Rot. Bonds4

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

[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (PubChem CID 92771590) has the molecular formula C24H21ClFNO3 and a molecular weight of 425.89 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
PubChem CID92771590
Molecular FormulaC24H21ClFNO3
Molecular Weight425.89 g/mol
Exact Mass425.12
IUPAC Name[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C24H21ClFNO3/c1-29-21-13-16-11-12-27(24(28)15-7-9-17(26)10-8-15)23(19(16)14-22(21)30-2)18-5-3-4-6-20(18)25/h3-10,13-14,23H,11-12H2,1-2H3/t23-/m1/s1
InChIKeyTVCUSZDHTBZTTN-HSZRJFAPSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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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]-(3,4-dichlorophenyl)methanone
CID 92773137
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095728
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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone (CID 92771590) is [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is TVCUSZDHTBZTTN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21ClFNO3/c1-29-21-13-16-11-12-27(24(28)15-7-9-17(26)10-8-15)23(19(16)14-22(21)30-2)18-5-3-4-6-20(18)25/h3-10,13-14,23H,11-12H2,1-2H3/t23-/m1/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone?
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 425.89 g/mol, XLogP of 5.28, 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]-(4-fluorophenyl)methanone is sourced from PubChem (CID 92771590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).