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

C31H28FNO3 — CID 92821677

IUPAC1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H28FNO3/c1-35-27-19-24-17-18-33(30(26(24)20-28(27)36-2)23-13-15-25(32)16-14-23)31(34)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,19-20,29-30H,17-18H2,1-2H3/t30-/m0/s1
InChIKeyPOCBQDUVHGSJSZ-PMERELPUSA-N
MW481.57 g/mol
LogP6.15
Rot. Bonds6

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

1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone (PubChem CID 92821677) has the molecular formula C31H28FNO3 and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
PubChem CID92821677
Molecular FormulaC31H28FNO3
Molecular Weight481.57 g/mol
Exact Mass481.21
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C31H28FNO3/c1-35-27-19-24-17-18-33(30(26(24)20-28(27)36-2)23-13-15-25(32)16-14-23)31(34)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,19-20,29-30H,17-18H2,1-2H3/t30-/m0/s1
InChIKeyPOCBQDUVHGSJSZ-PMERELPUSA-N
XLogP6.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(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
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812
[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818813
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone (CID 92821677) is 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone is COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)C(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The InChIKey is POCBQDUVHGSJSZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H28FNO3/c1-35-27-19-24-17-18-33(30(26(24)20-28(27)36-2)23-13-15-25(32)16-14-23)31(34)29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,19-20,29-30H,17-18H2,1-2H3/t30-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone has a molecular weight of 481.57 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone is sourced from PubChem (CID 92821677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).