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

C25H15FN4O2 — CID 58524953

IUPAC1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(OC)c5)c4c3c2)cn1
InChIInChI=1S/C25H15FN4O2/c1-27-23-9-4-16(13-29-23)15-3-8-21-19(11-15)25-17(14-28-21)5-10-24(31)30(25)18-6-7-20(26)22(12-18)32-2/h3-14H,2H3
InChIKeyLCDZJGPTTJOQNZ-UHFFFAOYSA-N
MW422.42 g/mol
LogP5.30
Rot. Bonds3

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

1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524953) has the molecular formula C25H15FN4O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58524953
Molecular FormulaC25H15FN4O2
Molecular Weight422.42 g/mol
Exact Mass422.12
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one
SMILES[C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(OC)c5)c4c3c2)cn1
InChIInChI=1S/C25H15FN4O2/c1-27-23-9-4-16(13-29-23)15-3-8-21-19(11-15)25-17(14-28-21)5-10-24(31)30(25)18-6-7-20(26)22(12-18)32-2/h3-14H,2H3
InChIKeyLCDZJGPTTJOQNZ-UHFFFAOYSA-N
XLogP5.30
TPSA61.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one (CID 58524953) is 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is [C-]#[N+]c1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(OC)c5)c4c3c2)cn1.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LCDZJGPTTJOQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15FN4O2/c1-27-23-9-4-16(13-29-23)15-3-8-21-19(11-15)25-17(14-28-21)5-10-24(31)30(25)18-6-7-20(26)22(12-18)32-2/h3-14H,2H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one?
1-(4-fluoro-3-methoxyphenyl)-9-(6-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 422.42 g/mol, XLogP of 5.30, 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-isocyano-3-pyridinyl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).