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

C24H19Cl3FNO3 — CID 92818812

IUPAC[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)c1c(Cl)cc(Cl)cc1Cl)CC2
InChIInChI=1S/C24H19Cl3FNO3/c1-31-20-9-14-7-8-29(24(30)22-18(26)10-15(25)11-19(22)27)23(17(14)12-21(20)32-2)13-3-5-16(28)6-4-13/h3-6,9-12,23H,7-8H2,1-2H3/t23-/m0/s1
InChIKeyFVAAMZWVVCCUGM-QHCPKHFHSA-N
MW494.78 g/mol
LogP6.59
Rot. Bonds4

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

[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone (PubChem CID 92818812) has the molecular formula C24H19Cl3FNO3 and a molecular weight of 494.78 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
PubChem CID92818812
Molecular FormulaC24H19Cl3FNO3
Molecular Weight494.78 g/mol
Exact Mass493.04
IUPAC Name[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)c1c(Cl)cc(Cl)cc1Cl)CC2
InChIInChI=1S/C24H19Cl3FNO3/c1-31-20-9-14-7-8-29(24(30)22-18(26)10-15(25)11-19(22)27)23(17(14)12-21(20)32-2)13-3-5-16(28)6-4-13/h3-6,9-12,23H,7-8H2,1-2H3/t23-/m0/s1
InChIKeyFVAAMZWVVCCUGM-QHCPKHFHSA-N
XLogP6.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.78
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818813
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98409026
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone (CID 92818812) is [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone is COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)c1c(Cl)cc(Cl)cc1Cl)CC2.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone?
The InChIKey is FVAAMZWVVCCUGM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19Cl3FNO3/c1-31-20-9-14-7-8-29(24(30)22-18(26)10-15(25)11-19(22)27)23(17(14)12-21(20)32-2)13-3-5-16(28)6-4-13/h3-6,9-12,23H,7-8H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone?
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone has a molecular weight of 494.78 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone is sourced from PubChem (CID 92818812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).