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

C33H26F2N4O3 — CID 162655756

IUPAC5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCC(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C33H26F2N4O3/c1-19(2)18-41-23-8-9-24-28(16-23)36-14-12-29(24)42-30-10-7-22(15-26(30)35)39-33-31-27(11-13-37-33)38-17-25(32(31)40)20-3-5-21(34)6-4-20/h3-17,19H,18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyVSZDQXYTNDPZOB-UHFFFAOYSA-N
MW564.59 g/mol
LogP7.99
Rot. Bonds8

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

5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 162655756) has the molecular formula C33H26F2N4O3 and a molecular weight of 564.59 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID162655756
Molecular FormulaC33H26F2N4O3
Molecular Weight564.59 g/mol
Exact Mass564.20
IUPAC Name5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCC(C)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C33H26F2N4O3/c1-19(2)18-41-23-8-9-24-28(16-23)36-14-12-29(24)42-30-10-7-22(15-26(30)35)39-33-31-27(11-13-37-33)38-17-25(32(31)40)20-3-5-21(34)6-4-20/h3-17,19H,18H2,1-2H3,(H,37,39)(H,38,40)
InChIKeyVSZDQXYTNDPZOB-UHFFFAOYSA-N
XLogP7.99
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 57.99
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-(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-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 162655756) is 5-[3-fluoro-4-[7-(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-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is CC(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-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is VSZDQXYTNDPZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O3/c1-19(2)18-41-23-8-9-24-28(16-23)36-14-12-29(24)42-30-10-7-22(15-26(30)35)39-33-31-27(11-13-37-33)38-17-25(32(31)40)20-3-5-21(34)6-4-20/h3-17,19H,18H2,1-2H3,(H,37,39)(H,38,40).
What are the key properties of 5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 564.59 g/mol, XLogP of 7.99, 8 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-(2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 162655756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).