5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C31H22F2N4O4 — CID 71622610

IUPAC5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H22F2N4O4/c1-39-27-14-20-24(15-28(27)40-2)34-12-10-25(20)41-26-8-7-19(13-22(26)33)37-31-29-23(9-11-35-31)36-16-21(30(29)38)17-3-5-18(32)6-4-17/h3-16H,1-2H3,(H,35,37)(H,36,38)
InChIKeySLRINRCTDNIRFQ-UHFFFAOYSA-N
MW552.54 g/mol
LogP6.97
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71622610) has the molecular formula C31H22F2N4O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71622610
Molecular FormulaC31H22F2N4O4
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H22F2N4O4/c1-39-27-14-20-24(15-28(27)40-2)34-12-10-25(20)41-26-8-7-19(13-22(26)33)37-31-29-23(9-11-35-31)36-16-21(30(29)38)17-3-5-18(32)6-4-17/h3-16H,1-2H3,(H,35,37)(H,36,38)
InChIKeySLRINRCTDNIRFQ-UHFFFAOYSA-N
XLogP6.97
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71622610) is 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2nccc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is SLRINRCTDNIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O4/c1-39-27-14-20-24(15-28(27)40-2)34-12-10-25(20)41-26-8-7-19(13-22(26)33)37-31-29-23(9-11-35-31)36-16-21(30(29)38)17-3-5-18(32)6-4-17/h3-16H,1-2H3,(H,35,37)(H,36,38).
What are the key properties of 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 552.54 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71622610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).