1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile

C24H17FN2O2 — CID 139600151

IUPAC1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1cc2c(-c3ccccc3F)nc(C#N)c(-c3ccccc3)c2cc1OC
InChIInChI=1S/C24H17FN2O2/c1-28-21-12-17-18(13-22(21)29-2)24(16-10-6-7-11-19(16)25)27-20(14-26)23(17)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyUZCOVCNZFBEOMX-UHFFFAOYSA-N
MW384.41 g/mol
LogP5.60
Rot. Bonds4

About 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile

1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile (PubChem CID 139600151) has the molecular formula C24H17FN2O2 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile
PubChem CID139600151
Molecular FormulaC24H17FN2O2
Molecular Weight384.41 g/mol
Exact Mass384.13
IUPAC Name1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile
SMILESCOc1cc2c(-c3ccccc3F)nc(C#N)c(-c3ccccc3)c2cc1OC
InChIInChI=1S/C24H17FN2O2/c1-28-21-12-17-18(13-22(21)29-2)24(16-10-6-7-11-19(16)25)27-20(14-26)23(17)15-8-4-3-5-9-15/h3-13H,1-2H3
InChIKeyUZCOVCNZFBEOMX-UHFFFAOYSA-N
XLogP5.60
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile?
The IUPAC name of 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile (CID 139600151) is 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile?
The canonical SMILES for 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile is COc1cc2c(-c3ccccc3F)nc(C#N)c(-c3ccccc3)c2cc1OC.
What is the InChIKey of 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile?
The InChIKey is UZCOVCNZFBEOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O2/c1-28-21-12-17-18(13-22(21)29-2)24(16-10-6-7-11-19(16)25)27-20(14-26)23(17)15-8-4-3-5-9-15/h3-13H,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile?
1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 384.41 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-6,7-dimethoxy-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 139600151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).