1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

C28H15F4N3O — CID 51351157

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C28H15F4N3O/c29-20-7-9-25(22(13-20)28(30,31)32)35-26(36)10-6-18-14-34-24-8-5-16(12-21(24)27(18)35)19-11-17-3-1-2-4-23(17)33-15-19/h1-15H
InChIKeyNMJPFRJCPALLRK-UHFFFAOYSA-N
MW485.44 g/mol
LogP6.91
Rot. Bonds2

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one

1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (PubChem CID 51351157) has the molecular formula C28H15F4N3O and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
PubChem CID51351157
Molecular FormulaC28H15F4N3O
Molecular Weight485.44 g/mol
Exact Mass485.12
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C28H15F4N3O/c29-20-7-9-25(22(13-20)28(30,31)32)35-26(36)10-6-18-14-34-24-8-5-16(12-21(24)27(18)35)19-11-17-3-1-2-4-23(17)33-15-19/h1-15H
InChIKeyNMJPFRJCPALLRK-UHFFFAOYSA-N
XLogP6.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.44
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one (CID 51351157) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
The InChIKey is NMJPFRJCPALLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F4N3O/c29-20-7-9-25(22(13-20)28(30,31)32)35-26(36)10-6-18-14-34-24-8-5-16(12-21(24)27(18)35)19-11-17-3-1-2-4-23(17)33-15-19/h1-15H.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one has a molecular weight of 485.44 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).