1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

C17H12FN3O — CID 11162174

IUPAC1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(N)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C17H12FN3O/c1-22-12-5-6-13-14(8-12)16(15(9-19)21-17(13)20)10-3-2-4-11(18)7-10/h2-8H,1H3,(H2,20,21)
InChIKeyPWTGPHOBPDEGHW-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.50
Rot. Bonds2

About 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile

1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (PubChem CID 11162174) has the molecular formula C17H12FN3O and a molecular weight of 293.30 g/mol. Its IUPAC name is 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
PubChem CID11162174
Molecular FormulaC17H12FN3O
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(N)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C17H12FN3O/c1-22-12-5-6-13-14(8-12)16(15(9-19)21-17(13)20)10-3-2-4-11(18)7-10/h2-8H,1H3,(H2,20,21)
InChIKeyPWTGPHOBPDEGHW-UHFFFAOYSA-N
XLogP3.50
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The IUPAC name of 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile (CID 11162174) is 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The canonical SMILES for 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is COc1ccc2c(N)nc(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
The InChIKey is PWTGPHOBPDEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O/c1-22-12-5-6-13-14(8-12)16(15(9-19)21-17(13)20)10-3-2-4-11(18)7-10/h2-8H,1H3,(H2,20,21).
What are the key properties of 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile?
1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile has a molecular weight of 293.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-fluorophenyl)-6-methoxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 11162174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).