6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile

C26H18FN3O2 — CID 90997521

IUPAC6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile
SMILESCC(c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C26H18FN3O2/c1-15(30-25(31)18-9-5-6-10-19(18)26(30)32)24-23(16-7-3-2-4-8-16)21(14-28)20-13-17(27)11-12-22(20)29-24/h2-13,15,25,31H,1H3
InChIKeyFFFDAIGMVUYCBR-UHFFFAOYSA-N
MW423.45 g/mol
LogP5.12
Rot. Bonds3

About 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile

6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile (PubChem CID 90997521) has the molecular formula C26H18FN3O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile
PubChem CID90997521
Molecular FormulaC26H18FN3O2
Molecular Weight423.45 g/mol
Exact Mass423.14
IUPAC Name6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile
SMILESCC(c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C26H18FN3O2/c1-15(30-25(31)18-9-5-6-10-19(18)26(30)32)24-23(16-7-3-2-4-8-16)21(14-28)20-13-17(27)11-12-22(20)29-24/h2-13,15,25,31H,1H3
InChIKeyFFFDAIGMVUYCBR-UHFFFAOYSA-N
XLogP5.12
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile?
The IUPAC name of 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile (CID 90997521) is 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile.
What is the SMILES notation for 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile?
The canonical SMILES for 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile is CC(c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1)N1C(=O)c2ccccc2C1O.
What is the InChIKey of 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile?
The InChIKey is FFFDAIGMVUYCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O2/c1-15(30-25(31)18-9-5-6-10-19(18)26(30)32)24-23(16-7-3-2-4-8-16)21(14-28)20-13-17(27)11-12-22(20)29-24/h2-13,15,25,31H,1H3.
What are the key properties of 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile?
6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile has a molecular weight of 423.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-3-phenylquinoline-4-carbonitrile is sourced from PubChem (CID 90997521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).