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

C24H19ClF3NO3 — CID 46095780

IUPAC[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C24H19ClF3NO3/c1-31-19-11-13-9-10-29(24(30)22-17(27)7-4-8-18(22)28)23(14(13)12-20(19)32-2)21-15(25)5-3-6-16(21)26/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyPCSUTNGTOKTNCU-UHFFFAOYSA-N
MW461.87 g/mol
LogP5.56
Rot. Bonds4

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

[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone (PubChem CID 46095780) has the molecular formula C24H19ClF3NO3 and a molecular weight of 461.87 g/mol. Its IUPAC name is [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
PubChem CID46095780
Molecular FormulaC24H19ClF3NO3
Molecular Weight461.87 g/mol
Exact Mass461.10
IUPAC Name[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1c(F)cccc1F)CC2
InChIInChI=1S/C24H19ClF3NO3/c1-31-19-11-13-9-10-29(24(30)22-17(27)7-4-8-18(22)28)23(14(13)12-20(19)32-2)21-15(25)5-3-6-16(21)26/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyPCSUTNGTOKTNCU-UHFFFAOYSA-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

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
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-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
[(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-(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
(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92773258
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
CID 92772307

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone (CID 46095780) is [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone is COc1cc2c(cc1OC)C(c1c(F)cccc1Cl)N(C(=O)c1c(F)cccc1F)CC2.
What is the InChIKey of [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is PCSUTNGTOKTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO3/c1-31-19-11-13-9-10-29(24(30)22-17(27)7-4-8-18(22)28)23(14(13)12-20(19)32-2)21-15(25)5-3-6-16(21)26/h3-8,11-12,23H,9-10H2,1-2H3.
What are the key properties of [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone?
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-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 [1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 46095780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).