1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile

C74H46F14N8O4 — CID 158637520

IUPAC1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
SMILESCc1nc(OCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccc(F)cc2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2cccc(F)c2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N
InChIInChI=1S/2C19H12F4N2O.2C18H11F3N2O/c1-11-17(9-24)15-7-6-14(20)8-16(15)18(25-11)26-10-12-2-4-13(5-3-12)19(21,22)23;1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23;1-10-16(8-22)14-5-4-12(19)6-15(14)18(23-10)24-9-11-2-3-13(20)7-17(11)21;1-10-15(8-22)13-6-5-12(19)7-14(13)18(23-10)24-9-11-3-2-4-16(20)17(11)21/h2*2-8H,10H2,1H3;2*2-7H,9H2,1H3
InChIKeyHZYNSAKPLJYFPZ-UHFFFAOYSA-N
MW1377.21 g/mol
LogP19.13
Rot. Bonds12

About 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile

1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile (PubChem CID 158637520) has the molecular formula C74H46F14N8O4 and a molecular weight of 1377.21 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
PubChem CID158637520
Molecular FormulaC74H46F14N8O4
Molecular Weight1377.21 g/mol
Exact Mass1376.34
IUPAC Name1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile
SMILESCc1nc(OCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccc(F)cc2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2cccc(F)c2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N
InChIInChI=1S/2C19H12F4N2O.2C18H11F3N2O/c1-11-17(9-24)15-7-6-14(20)8-16(15)18(25-11)26-10-12-2-4-13(5-3-12)19(21,22)23;1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23;1-10-16(8-22)14-5-4-12(19)6-15(14)18(23-10)24-9-11-2-3-13(20)7-17(11)21;1-10-15(8-22)13-6-5-12(19)7-14(13)18(23-10)24-9-11-3-2-4-16(20)17(11)21/h2*2-8H,10H2,1H3;2*2-7H,9H2,1H3
InChIKeyHZYNSAKPLJYFPZ-UHFFFAOYSA-N
XLogP19.13
TPSA183.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.21
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile (CID 158637520) is 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile is Cc1nc(OCc2ccc(C(F)(F)F)cc2)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccc(F)cc2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2cccc(F)c2F)c2cc(F)ccc2c1C#N.Cc1nc(OCc2ccccc2C(F)(F)F)c2cc(F)ccc2c1C#N.
What is the InChIKey of 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
The InChIKey is HZYNSAKPLJYFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H12F4N2O.2C18H11F3N2O/c1-11-17(9-24)15-7-6-14(20)8-16(15)18(25-11)26-10-12-2-4-13(5-3-12)19(21,22)23;1-11-16(9-24)14-7-6-13(20)8-15(14)18(25-11)26-10-12-4-2-3-5-17(12)19(21,22)23;1-10-16(8-22)14-5-4-12(19)6-15(14)18(23-10)24-9-11-2-3-13(20)7-17(11)21;1-10-15(8-22)13-6-5-12(19)7-14(13)18(23-10)24-9-11-3-2-4-16(20)17(11)21/h2*2-8H,10H2,1H3;2*2-7H,9H2,1H3.
What are the key properties of 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile?
1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile has a molecular weight of 1377.21 g/mol, XLogP of 19.13, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-methylisoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[2-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile;7-fluoro-3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]isoquinoline-4-carbonitrile is sourced from PubChem (CID 158637520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).