5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C30H20F2N4O3 — CID 71622201

IUPAC5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C30H20F2N4O3/c1-38-20-7-8-21-25(15-20)33-13-11-26(21)39-27-9-6-19(14-23(27)32)36-30-28-24(10-12-34-30)35-16-22(29(28)37)17-2-4-18(31)5-3-17/h2-16H,1H3,(H,34,36)(H,35,37)
InChIKeyTYOVUEVLYPWSPH-UHFFFAOYSA-N
MW522.51 g/mol
LogP6.96
Rot. Bonds6

About 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71622201) has the molecular formula C30H20F2N4O3 and a molecular weight of 522.51 g/mol. Its IUPAC name is 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71622201
Molecular FormulaC30H20F2N4O3
Molecular Weight522.51 g/mol
Exact Mass522.15
IUPAC Name5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C30H20F2N4O3/c1-38-20-7-8-21-25(15-20)33-13-11-26(21)39-27-9-6-19(14-23(27)32)36-30-28-24(10-12-34-30)35-16-22(29(28)37)17-2-4-18(31)5-3-17/h2-16H,1H3,(H,34,36)(H,35,37)
InChIKeyTYOVUEVLYPWSPH-UHFFFAOYSA-N
XLogP6.96
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71622201) is 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1.
What is the InChIKey of 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is TYOVUEVLYPWSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O3/c1-38-20-7-8-21-25(15-20)33-13-11-26(21)39-27-9-6-19(14-23(27)32)36-30-28-24(10-12-34-30)35-16-22(29(28)37)17-2-4-18(31)5-3-17/h2-16H,1H3,(H,34,36)(H,35,37).
What are the key properties of 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 522.51 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71622201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).