4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile

C19H15FN2O3 — CID 11382160

IUPAC4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C19H15FN2O3/c1-25-14-5-6-15-16(10-14)18(12-3-2-4-13(20)9-12)17(11-21)22(7-8-23)19(15)24/h2-6,9-10,23H,7-8H2,1H3
InChIKeyCVIUPBMOHBPBGP-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.68
Rot. Bonds4

About 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile

4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile (PubChem CID 11382160) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
PubChem CID11382160
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
SMILESCOc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C19H15FN2O3/c1-25-14-5-6-15-16(10-14)18(12-3-2-4-13(20)9-12)17(11-21)22(7-8-23)19(15)24/h2-6,9-10,23H,7-8H2,1H3
InChIKeyCVIUPBMOHBPBGP-UHFFFAOYSA-N
XLogP2.68
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile (CID 11382160) is 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CCO)c(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
The InChIKey is CVIUPBMOHBPBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-25-14-5-6-15-16(10-14)18(12-3-2-4-13(20)9-12)17(11-21)22(7-8-23)19(15)24/h2-6,9-10,23H,7-8H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile has a molecular weight of 338.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile is sourced from PubChem (CID 11382160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).