2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile

C22H19FN2O2 — CID 68718548

IUPAC2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile
SMILESCCCOc1ccc2c(=O)n(C3CC3)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C22H19FN2O2/c1-2-10-27-17-8-9-18-19(12-17)21(14-4-3-5-15(23)11-14)20(13-24)25(22(18)26)16-6-7-16/h3-5,8-9,11-12,16H,2,6-7,10H2,1H3
InChIKeyVRSDGZFEFFVAOZ-UHFFFAOYSA-N
MW362.40 g/mol
LogP4.80
Rot. Bonds5

About 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile

2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile (PubChem CID 68718548) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile
PubChem CID68718548
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC Name2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile
SMILESCCCOc1ccc2c(=O)n(C3CC3)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C22H19FN2O2/c1-2-10-27-17-8-9-18-19(12-17)21(14-4-3-5-15(23)11-14)20(13-24)25(22(18)26)16-6-7-16/h3-5,8-9,11-12,16H,2,6-7,10H2,1H3
InChIKeyVRSDGZFEFFVAOZ-UHFFFAOYSA-N
XLogP4.80
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile?
The IUPAC name of 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile (CID 68718548) is 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile?
The canonical SMILES for 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile is CCCOc1ccc2c(=O)n(C3CC3)c(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile?
The InChIKey is VRSDGZFEFFVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-2-10-27-17-8-9-18-19(12-17)21(14-4-3-5-15(23)11-14)20(13-24)25(22(18)26)16-6-7-16/h3-5,8-9,11-12,16H,2,6-7,10H2,1H3.
What are the key properties of 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile?
2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile has a molecular weight of 362.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3-fluorophenyl)-1-oxo-6-propoxyisoquinoline-3-carbonitrile is sourced from PubChem (CID 68718548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).