9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one

C23H14BrF3N4O2 — CID 11504497

IUPAC9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one
SMILESCOCc1nc2nc(-c3ncccc3C(F)(F)F)ccc2c2[nH]c3ccc(Br)cc3c(=O)c12
InChIInChI=1S/C23H14BrF3N4O2/c1-33-10-17-18-19(29-15-6-4-11(24)9-13(15)21(18)32)12-5-7-16(30-22(12)31-17)20-14(23(25,26)27)3-2-8-28-20/h2-9H,10H2,1H3,(H,29,32)
InChIKeyUAJHPKAGZXZTGG-UHFFFAOYSA-N
MW515.29 g/mol
LogP5.61
Rot. Bonds3

About 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one

9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one (PubChem CID 11504497) has the molecular formula C23H14BrF3N4O2 and a molecular weight of 515.29 g/mol. Its IUPAC name is 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one.

Molecular Properties

Compound Name9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one
PubChem CID11504497
Molecular FormulaC23H14BrF3N4O2
Molecular Weight515.29 g/mol
Exact Mass514.03
IUPAC Name9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one
SMILESCOCc1nc2nc(-c3ncccc3C(F)(F)F)ccc2c2[nH]c3ccc(Br)cc3c(=O)c12
InChIInChI=1S/C23H14BrF3N4O2/c1-33-10-17-18-19(29-15-6-4-11(24)9-13(15)21(18)32)12-5-7-16(30-22(12)31-17)20-14(23(25,26)27)3-2-8-28-20/h2-9H,10H2,1H3,(H,29,32)
InChIKeyUAJHPKAGZXZTGG-UHFFFAOYSA-N
XLogP5.61
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one?
The IUPAC name of 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one (CID 11504497) is 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one.
What is the SMILES notation for 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one?
The canonical SMILES for 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one is COCc1nc2nc(-c3ncccc3C(F)(F)F)ccc2c2[nH]c3ccc(Br)cc3c(=O)c12.
What is the InChIKey of 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one?
The InChIKey is UAJHPKAGZXZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF3N4O2/c1-33-10-17-18-19(29-15-6-4-11(24)9-13(15)21(18)32)12-5-7-16(30-22(12)31-17)20-14(23(25,26)27)3-2-8-28-20/h2-9H,10H2,1H3,(H,29,32).
What are the key properties of 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one?
9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one has a molecular weight of 515.29 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6-(methoxymethyl)-3-[3-(trifluoromethyl)-2-pyridinyl]-12H-quinolino[3,2-c][1,8]naphthyridin-7-one is sourced from PubChem (CID 11504497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).