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

C23H17FN4O2 — CID 58525148

IUPAC1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIInChI=1S/C23H17FN4O2/c1-27-13-16(12-26-27)14-3-7-20-18(9-14)23-15(11-25-20)4-8-22(29)28(23)17-5-6-19(24)21(10-17)30-2/h3-13H,1-2H3
InChIKeyASJKSTVAAMZHIU-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.09
Rot. Bonds3

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

1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525148) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525148
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F
InChIInChI=1S/C23H17FN4O2/c1-27-13-16(12-26-27)14-3-7-20-18(9-14)23-15(11-25-20)4-8-22(29)28(23)17-5-6-19(24)21(10-17)30-2/h3-13H,1-2H3
InChIKeyASJKSTVAAMZHIU-UHFFFAOYSA-N
XLogP4.09
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.09
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 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525148) is 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is COc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ASJKSTVAAMZHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-27-13-16(12-26-27)14-3-7-20-18(9-14)23-15(11-25-20)4-8-22(29)28(23)17-5-6-19(24)21(10-17)30-2/h3-13H,1-2H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 400.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).