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

C25H18FN3O2 — CID 51350919

IUPAC1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C25H18FN3O2/c1-15-11-19(6-7-21(15)26)29-24(30)10-5-18-14-27-22-8-3-16(12-20(22)25(18)29)17-4-9-23(31-2)28-13-17/h3-14H,1-2H3
InChIKeyGBKDNZZWYQFHND-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.06
Rot. Bonds3

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

1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350919) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350919
Molecular FormulaC25H18FN3O2
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1
InChIInChI=1S/C25H18FN3O2/c1-15-11-19(6-7-21(15)26)29-24(30)10-5-18-14-27-22-8-3-16(12-20(22)25(18)29)17-4-9-23(31-2)28-13-17/h3-14H,1-2H3
InChIKeyGBKDNZZWYQFHND-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-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (CID 51350919) is 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C)c5)c4c3c2)cn1.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GBKDNZZWYQFHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O2/c1-15-11-19(6-7-21(15)26)29-24(30)10-5-18-14-27-22-8-3-16(12-20(22)25(18)29)17-4-9-23(31-2)28-13-17/h3-14H,1-2H3.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methylphenyl)-9-(6-methoxy-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-methylphenyl)-9-(6-methoxy-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).