4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile

C21H15FN4O — CID 11995424

IUPAC4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C21H15FN4O/c1-13-11-26(12-24-13)21-17-7-6-16(27-2)9-18(17)20(19(10-23)25-21)14-4-3-5-15(22)8-14/h3-9,11-12H,1-2H3
InChIKeyPEMLBTIEGVTHOE-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.42
Rot. Bonds3

About 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile

4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile (PubChem CID 11995424) has the molecular formula C21H15FN4O and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile
PubChem CID11995424
Molecular FormulaC21H15FN4O
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C21H15FN4O/c1-13-11-26(12-24-13)21-17-7-6-16(27-2)9-18(17)20(19(10-23)25-21)14-4-3-5-15(22)8-14/h3-9,11-12H,1-2H3
InChIKeyPEMLBTIEGVTHOE-UHFFFAOYSA-N
XLogP4.42
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile (CID 11995424) is 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile is COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile?
The InChIKey is PEMLBTIEGVTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O/c1-13-11-26(12-24-13)21-17-7-6-16(27-2)9-18(17)20(19(10-23)25-21)14-4-3-5-15(22)8-14/h3-9,11-12H,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile has a molecular weight of 358.38 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-methoxy-1-(4-methylimidazol-1-yl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 11995424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).