5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile

C25H15FN4O2 — CID 70229135

IUPAC5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C#N)nc5)cc4c32)ccc1F
InChIInChI=1S/C25H15FN4O2/c1-32-23-11-19(6-7-21(23)26)30-24(31)9-4-17-14-29-22-8-3-15(10-20(22)25(17)30)16-2-5-18(12-27)28-13-16/h2-11,13-14H,1H3
InChIKeyFLLVKUBBMYFJIT-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.62
Rot. Bonds3

About 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile

5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile (PubChem CID 70229135) has the molecular formula C25H15FN4O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
PubChem CID70229135
Molecular FormulaC25H15FN4O2
Molecular Weight422.42 g/mol
Exact Mass422.12
IUPAC Name5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C#N)nc5)cc4c32)ccc1F
InChIInChI=1S/C25H15FN4O2/c1-32-23-11-19(6-7-21(23)26)30-24(31)9-4-17-14-29-22-8-3-15(10-20(22)25(17)30)16-2-5-18(12-27)28-13-16/h2-11,13-14H,1H3
InChIKeyFLLVKUBBMYFJIT-UHFFFAOYSA-N
XLogP4.62
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile (CID 70229135) is 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile is COc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C#N)nc5)cc4c32)ccc1F.
What is the InChIKey of 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
The InChIKey is FLLVKUBBMYFJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O2/c1-32-23-11-19(6-7-21(23)26)30-24(31)9-4-17-14-29-22-8-3-15(10-20(22)25(17)30)16-2-5-18(12-27)28-13-16/h2-11,13-14H,1H3.
What are the key properties of 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile?
5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile has a molecular weight of 422.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluoro-3-methoxyphenyl)-2-oxobenzo[h][1,6]naphthyridin-9-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 70229135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).