1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C23H17FN4O — CID 51350918

IUPAC1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIInChI=1S/C23H17FN4O/c1-14-9-18(5-6-20(14)24)28-22(29)8-4-16-11-25-21-7-3-15(10-19(21)23(16)28)17-12-26-27(2)13-17/h3-13H,1-2H3
InChIKeyVGZQPKZHFCOZCW-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.39
Rot. Bonds2

About 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350918) has the molecular formula C23H17FN4O and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350918
Molecular FormulaC23H17FN4O
Molecular Weight384.41 g/mol
Exact Mass384.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIInChI=1S/C23H17FN4O/c1-14-9-18(5-6-20(14)24)28-22(29)8-4-16-11-25-21-7-3-15(10-19(21)23(16)28)17-12-26-27(2)13-17/h3-13H,1-2H3
InChIKeyVGZQPKZHFCOZCW-UHFFFAOYSA-N
XLogP4.39
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 51350918) is 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is VGZQPKZHFCOZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O/c1-14-9-18(5-6-20(14)24)28-22(29)8-4-16-11-25-21-7-3-15(10-19(21)23(16)28)17-12-26-27(2)13-17/h3-13H,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 384.41 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).