9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C25H16F3N3O2 — CID 70228788

IUPAC9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C25H16F3N3O2/c1-33-22-9-6-16(13-30-22)15-5-8-21-20(11-15)24-17(14-29-21)7-10-23(32)31(24)19-4-2-3-18(12-19)25(26,27)28/h2-14H,1H3
InChIKeyDPJHRANKAVBUNZ-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.63
Rot. Bonds3

About 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 70228788) has the molecular formula C25H16F3N3O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID70228788
Molecular FormulaC25H16F3N3O2
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C25H16F3N3O2/c1-33-22-9-6-16(13-30-22)15-5-8-21-20(11-15)24-17(14-29-21)7-10-23(32)31(24)19-4-2-3-18(12-19)25(26,27)28/h2-14H,1H3
InChIKeyDPJHRANKAVBUNZ-UHFFFAOYSA-N
XLogP5.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.63
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 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 70228788) is 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is DPJHRANKAVBUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2/c1-33-22-9-6-16(13-30-22)15-5-8-21-20(11-15)24-17(14-29-21)7-10-23(32)31(24)19-4-2-3-18(12-19)25(26,27)28/h2-14H,1H3.
What are the key properties of 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 447.42 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 70228788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).