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

C25H16F3N3O2 — CID 155249548

IUPAC9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ncccc1-c1ccc2ncc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C25H16F3N3O2/c1-33-24-19(6-3-11-29-24)15-7-9-21-20(12-15)23-16(14-30-21)8-10-22(32)31(23)18-5-2-4-17(13-18)25(26,27)28/h2-14H,1H3
InChIKeyUCFQEJYUMVDPBV-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.63
Rot. Bonds3

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

9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 155249548) has the molecular formula C25H16F3N3O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID155249548
Molecular FormulaC25H16F3N3O2
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCOc1ncccc1-c1ccc2ncc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1
InChIInChI=1S/C25H16F3N3O2/c1-33-24-19(6-3-11-29-24)15-7-9-21-20(12-15)23-16(14-30-21)8-10-22(32)31(23)18-5-2-4-17(13-18)25(26,27)28/h2-14H,1H3
InChIKeyUCFQEJYUMVDPBV-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-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 155249548) is 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is COc1ncccc1-c1ccc2ncc3ccc(=O)n(-c4cccc(C(F)(F)F)c4)c3c2c1.
What is the InChIKey of 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is UCFQEJYUMVDPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2/c1-33-24-19(6-3-11-29-24)15-7-9-21-20(12-15)23-16(14-30-21)8-10-22(32)31(23)18-5-2-4-17(13-18)25(26,27)28/h2-14H,1H3.
What are the key properties of 9-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(2-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-(2-methoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 155249548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).