5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C34H28F2N4O4 — CID 134401410

IUPAC5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOC(C)(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C34H28F2N4O4/c1-34(2,42-3)19-43-23-9-10-24-28(17-23)37-15-13-29(24)44-30-11-8-22(16-26(30)36)40-33-31-27(12-14-38-33)39-18-25(32(31)41)20-4-6-21(35)7-5-20/h4-18H,19H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyTYSAYLSRRFXTSX-UHFFFAOYSA-N
MW594.62 g/mol
LogP7.76
Rot. Bonds9

About 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 134401410) has the molecular formula C34H28F2N4O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID134401410
Molecular FormulaC34H28F2N4O4
Molecular Weight594.62 g/mol
Exact Mass594.21
IUPAC Name5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOC(C)(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C34H28F2N4O4/c1-34(2,42-3)19-43-23-9-10-24-28(17-23)37-15-13-29(24)44-30-11-8-22(16-26(30)36)40-33-31-27(12-14-38-33)39-18-25(32(31)41)20-4-6-21(35)7-5-20/h4-18H,19H2,1-3H3,(H,38,40)(H,39,41)
InChIKeyTYSAYLSRRFXTSX-UHFFFAOYSA-N
XLogP7.76
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 134401410) is 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COC(C)(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1.
What is the InChIKey of 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is TYSAYLSRRFXTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O4/c1-34(2,42-3)19-43-23-9-10-24-28(17-23)37-15-13-29(24)44-30-11-8-22(16-26(30)36)40-33-31-27(12-14-38-33)39-18-25(32(31)41)20-4-6-21(35)7-5-20/h4-18H,19H2,1-3H3,(H,38,40)(H,39,41).
What are the key properties of 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 594.62 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[7-(2-methoxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 134401410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).