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

C25H18FN3O2 — CID 58525169

IUPAC1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C)nc5)cc4c32)ccc1F
InChIInChI=1S/C25H18FN3O2/c1-15-3-4-17(13-27-15)16-5-9-22-20(11-16)25-18(14-28-22)6-10-24(30)29(25)19-7-8-21(26)23(12-19)31-2/h3-14H,1-2H3
InChIKeyRIBRBKPTAPDCJX-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.06
Rot. Bonds3

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

1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525169) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525169
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C)nc5)cc4c32)ccc1F
InChIInChI=1S/C25H18FN3O2/c1-15-3-4-17(13-27-15)16-5-9-22-20(11-16)25-18(14-28-22)6-10-24(30)29(25)19-7-8-21(26)23(12-19)31-2/h3-14H,1-2H3
InChIKeyRIBRBKPTAPDCJX-UHFFFAOYSA-N
XLogP5.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.06
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-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (CID 58525169) is 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is COc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(C)nc5)cc4c32)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is RIBRBKPTAPDCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-15-3-4-17(13-27-15)16-5-9-22-20(11-16)25-18(14-28-22)6-10-24(30)29(25)19-7-8-21(26)23(12-19)31-2/h3-14H,1-2H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 411.44 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-9-(6-methyl-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).