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

C19H19FN2O2 — CID 11529933

IUPAC2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(c1ccc(F)cc1)N(CC#N)CC2
InChIInChI=1S/C19H19FN2O2/c1-23-17-11-14-7-9-22(10-8-21)19(16(14)12-18(17)24-2)13-3-5-15(20)6-4-13/h3-6,11-12,19H,7,9-10H2,1-2H3
InChIKeyFZBMUYASOVFTKA-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.31
Rot. Bonds4

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

2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (PubChem CID 11529933) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
PubChem CID11529933
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESCOc1cc2c(cc1OC)C(c1ccc(F)cc1)N(CC#N)CC2
InChIInChI=1S/C19H19FN2O2/c1-23-17-11-14-7-9-22(10-8-21)19(16(14)12-18(17)24-2)13-3-5-15(20)6-4-13/h3-6,11-12,19H,7,9-10H2,1-2H3
InChIKeyFZBMUYASOVFTKA-UHFFFAOYSA-N
XLogP3.31
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 11696400
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
[(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
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753
3-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 31444870
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (CID 11529933) is 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(CC#N)CC2.
What is the InChIKey of 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The InChIKey is FZBMUYASOVFTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-23-17-11-14-7-9-22(10-8-21)19(16(14)12-18(17)24-2)13-3-5-15(20)6-4-13/h3-6,11-12,19H,7,9-10H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile has a molecular weight of 326.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 11529933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).