[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C26H25F2NO5 — CID 55331170

IUPAC[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cccc(OC)c1OC(F)F)CC2
InChIInChI=1S/C26H25F2NO5/c1-31-20-11-7-10-18(24(20)34-26(27)28)25(30)29-13-12-17-14-21(32-2)22(33-3)15-19(17)23(29)16-8-5-4-6-9-16/h4-11,14-15,23,26H,12-13H2,1-3H3
InChIKeyBBEOIAGVZHWPPD-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.10
Rot. Bonds7

About [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 55331170) has the molecular formula C26H25F2NO5 and a molecular weight of 469.48 g/mol. Its IUPAC name is [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID55331170
Molecular FormulaC26H25F2NO5
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cccc(OC)c1OC(F)F)CC2
InChIInChI=1S/C26H25F2NO5/c1-31-20-11-7-10-18(24(20)34-26(27)28)25(30)29-13-12-17-14-21(32-2)22(33-3)15-19(17)23(29)16-8-5-4-6-9-16/h4-11,14-15,23,26H,12-13H2,1-3H3
InChIKeyBBEOIAGVZHWPPD-UHFFFAOYSA-N
XLogP5.10
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 24685658
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 92773371
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)chromen-2-one
CID 24685630
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772359
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 55331170) is [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1cccc(OC)c1OC(F)F)CC2.
What is the InChIKey of [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is BBEOIAGVZHWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5/c1-31-20-11-7-10-18(24(20)34-26(27)28)25(30)29-13-12-17-14-21(32-2)22(33-3)15-19(17)23(29)16-8-5-4-6-9-16/h4-11,14-15,23,26H,12-13H2,1-3H3.
What are the key properties of [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 469.48 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-3-methoxyphenyl]-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 55331170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).