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

C38H27F2N5O5 — CID 71621932

IUPAC5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5CC(=O)c4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C38H27F2N5O5/c1-48-33-17-26-29(18-34(33)49-2)42-21-43-38(26)50-32-13-12-25(16-28(32)40)44-37-35-30(14-15-41-37)45(20-31(46)23-6-4-3-5-7-23)19-27(36(35)47)22-8-10-24(39)11-9-22/h3-19,21H,20H2,1-2H3,(H,41,44)
InChIKeyBKNPJACPMWNJDM-UHFFFAOYSA-N
MW671.66 g/mol
LogP7.72
Rot. Bonds10

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

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one (PubChem CID 71621932) has the molecular formula C38H27F2N5O5 and a molecular weight of 671.66 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one
PubChem CID71621932
Molecular FormulaC38H27F2N5O5
Molecular Weight671.66 g/mol
Exact Mass671.20
IUPAC Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5CC(=O)c4ccccc4)cc3F)c2cc1OC
InChIInChI=1S/C38H27F2N5O5/c1-48-33-17-26-29(18-34(33)49-2)42-21-43-38(26)50-32-13-12-25(16-28(32)40)44-37-35-30(14-15-41-37)45(20-31(46)23-6-4-3-5-7-23)19-27(36(35)47)22-8-10-24(39)11-9-22/h3-19,21H,20H2,1-2H3,(H,41,44)
InChIKeyBKNPJACPMWNJDM-UHFFFAOYSA-N
XLogP7.72
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.66
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one (CID 71621932) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5CC(=O)c4ccccc4)cc3F)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one?
The InChIKey is BKNPJACPMWNJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F2N5O5/c1-48-33-17-26-29(18-34(33)49-2)42-21-43-38(26)50-32-13-12-25(16-28(32)40)44-37-35-30(14-15-41-37)45(20-31(46)23-6-4-3-5-7-23)19-27(36(35)47)22-8-10-24(39)11-9-22/h3-19,21H,20H2,1-2H3,(H,41,44).
What are the key properties of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one?
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one has a molecular weight of 671.66 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1-phenacyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 71621932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).