[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone

C24H19ClF3NO3 — CID 92773226

IUPAC[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1cc(F)ccc1F)CC2
InChIInChI=1S/C24H19ClF3NO3/c1-31-20-10-13-8-9-29(24(30)16-11-14(26)6-7-18(16)27)23(15(13)12-21(20)32-2)22-17(25)4-3-5-19(22)28/h3-7,10-12,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyVPDAMJRRZQRCDL-QHCPKHFHSA-N
MW461.87 g/mol
LogP5.56
Rot. Bonds4

About [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone

[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone (PubChem CID 92773226) has the molecular formula C24H19ClF3NO3 and a molecular weight of 461.87 g/mol. Its IUPAC name is [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
PubChem CID92773226
Molecular FormulaC24H19ClF3NO3
Molecular Weight461.87 g/mol
Exact Mass461.10
IUPAC Name[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1cc(F)ccc1F)CC2
InChIInChI=1S/C24H19ClF3NO3/c1-31-20-10-13-8-9-29(24(30)16-11-14(26)6-7-18(16)27)23(15(13)12-21(20)32-2)22-17(25)4-3-5-19(22)28/h3-7,10-12,23H,8-9H2,1-2H3/t23-/m0/s1
InChIKeyVPDAMJRRZQRCDL-QHCPKHFHSA-N
XLogP5.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.87
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92773258
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095728
[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98419782
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772359
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 98409940
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone?
The IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone (CID 92773226) is [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone.
What is the SMILES notation for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone?
The canonical SMILES for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone is COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1cc(F)ccc1F)CC2.
What is the InChIKey of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone?
The InChIKey is VPDAMJRRZQRCDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H19ClF3NO3/c1-31-20-10-13-8-9-29(24(30)16-11-14(26)6-7-18(16)27)23(15(13)12-21(20)32-2)22-17(25)4-3-5-19(22)28/h3-7,10-12,23H,8-9H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone?
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 461.87 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 92773226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).