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

C33H26F2N4O4 — CID 172636596

IUPAC5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOC(C)(C)Oc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C33H26F2N4O4/c1-33(2,41-3)43-22-9-10-23-27(17-22)36-15-13-28(23)42-29-11-8-21(16-25(29)35)39-32-30-26(12-14-37-32)38-18-24(31(30)40)19-4-6-20(34)7-5-19/h4-18H,1-3H3,(H,37,39)(H,38,40)
InChIKeyLTMVWIWQWVCESU-UHFFFAOYSA-N
MW580.59 g/mol
LogP7.71
Rot. Bonds8

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

5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 172636596) has the molecular formula C33H26F2N4O4 and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID172636596
Molecular FormulaC33H26F2N4O4
Molecular Weight580.59 g/mol
Exact Mass580.19
IUPAC Name5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOC(C)(C)Oc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIInChI=1S/C33H26F2N4O4/c1-33(2,41-3)43-22-9-10-23-27(17-22)36-15-13-28(23)42-29-11-8-21(16-25(29)35)39-32-30-26(12-14-37-32)38-18-24(31(30)40)19-4-6-20(34)7-5-19/h4-18H,1-3H3,(H,37,39)(H,38,40)
InChIKeyLTMVWIWQWVCESU-UHFFFAOYSA-N
XLogP7.71
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3-fluoro-4-[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxyanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 134401434
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621792
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]propanamide
CID 155545590
N-[4-[2-fluoro-4-[[3-(4-fluorophenyl)-4-oxo-1H-1,6-naphthyridin-5-yl]amino]phenoxy]-2-pyridinyl]-2-methylpropanamide
CID 155533175
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]formamide
CID 88583302
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71620996
5-anilino-3-[4-(trifluoromethyl)phenyl]-1H-1,6-naphthyridin-4-one
CID 46847900
[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-imino-methyl-oxo-λ6-sulfane
CID 166561904
8-[4-(5,6-diaminopyrimidin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510986
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one
CID 144548513

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 172636596) is 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)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-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COC(C)(C)Oc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1.
What is the InChIKey of 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is LTMVWIWQWVCESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O4/c1-33(2,41-3)43-22-9-10-23-27(17-22)36-15-13-28(23)42-29-11-8-21(16-25(29)35)39-32-30-26(12-14-37-32)38-18-24(31(30)40)19-4-6-20(34)7-5-19/h4-18H,1-3H3,(H,37,39)(H,38,40).
What are the key properties of 5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[3-fluoro-4-[7-(2-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 580.59 g/mol, XLogP of 7.71, 8 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-methoxypropan-2-yloxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 172636596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).