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

C24H20ClF2NO3 — CID 92772359

IUPAC[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C24H20ClF2NO3/c1-30-21-11-14-8-9-28(24(29)18-7-6-17(26)12-20(18)27)23(19(14)13-22(21)31-2)15-4-3-5-16(25)10-15/h3-7,10-13,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyXKEDIPVKUOUVDO-QHCPKHFHSA-N
MW443.88 g/mol
LogP5.42
Rot. Bonds4

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

[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone (PubChem CID 92772359) has the molecular formula C24H20ClF2NO3 and a molecular weight of 443.88 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
PubChem CID92772359
Molecular FormulaC24H20ClF2NO3
Molecular Weight443.88 g/mol
Exact Mass443.11
IUPAC Name[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C24H20ClF2NO3/c1-30-21-11-14-8-9-28(24(29)18-7-6-17(26)12-20(18)27)23(19(14)13-22(21)31-2)15-4-3-5-16(25)10-15/h3-7,10-13,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyXKEDIPVKUOUVDO-QHCPKHFHSA-N
XLogP5.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.88
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 92773371
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46095359
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(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-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 46095355
(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-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone (CID 92772359) is [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone is COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C(=O)c1ccc(F)cc1F)CC2.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is XKEDIPVKUOUVDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H20ClF2NO3/c1-30-21-11-14-8-9-28(24(29)18-7-6-17(26)12-20(18)27)23(19(14)13-22(21)31-2)15-4-3-5-16(25)10-15/h3-7,10-13,23H,8-9H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone?
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 443.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 92772359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).