4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile

C22H14FN3OS — CID 68712006

IUPAC4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3nccs3)ccc2c1=O
InChIInChI=1S/C22H14FN3OS/c1-2-9-26-19(13-24)20(14-4-3-5-16(23)11-14)18-12-15(21-25-8-10-28-21)6-7-17(18)22(26)27/h2-8,10-12H,1,9H2
InChIKeyJPXVXHNPHHSIGE-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.99
Rot. Bonds4

About 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile

4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile (PubChem CID 68712006) has the molecular formula C22H14FN3OS and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile
PubChem CID68712006
Molecular FormulaC22H14FN3OS
Molecular Weight387.44 g/mol
Exact Mass387.08
IUPAC Name4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile
SMILESC=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3nccs3)ccc2c1=O
InChIInChI=1S/C22H14FN3OS/c1-2-9-26-19(13-24)20(14-4-3-5-16(23)11-14)18-12-15(21-25-8-10-28-21)6-7-17(18)22(26)27/h2-8,10-12H,1,9H2
InChIKeyJPXVXHNPHHSIGE-UHFFFAOYSA-N
XLogP4.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile (CID 68712006) is 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile is C=CCn1c(C#N)c(-c2cccc(F)c2)c2cc(-c3nccs3)ccc2c1=O.
What is the InChIKey of 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile?
The InChIKey is JPXVXHNPHHSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3OS/c1-2-9-26-19(13-24)20(14-4-3-5-16(23)11-14)18-12-15(21-25-8-10-28-21)6-7-17(18)22(26)27/h2-8,10-12H,1,9H2.
What are the key properties of 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile?
4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile has a molecular weight of 387.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-oxo-2-prop-2-enyl-6-(1,3-thiazol-2-yl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 68712006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).