8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

C30H21F2N5O4 — CID 71510572

IUPAC8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C30H21F2N5O4/c1-39-25-14-21-23(15-26(25)40-2)34-16-35-29(21)41-24-8-5-19(13-22(24)32)36-28-27-17(9-11-33-28)10-12-37(30(27)38)20-6-3-18(31)4-7-20/h3-16H,1-2H3,(H,33,36)
InChIKeyKZWWKEDDKSBQQG-UHFFFAOYSA-N
MW553.53 g/mol
LogP6.16
Rot. Bonds7

About 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (PubChem CID 71510572) has the molecular formula C30H21F2N5O4 and a molecular weight of 553.53 g/mol. Its IUPAC name is 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
PubChem CID71510572
Molecular FormulaC30H21F2N5O4
Molecular Weight553.53 g/mol
Exact Mass553.16
IUPAC Name8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C30H21F2N5O4/c1-39-25-14-21-23(15-26(25)40-2)34-16-35-29(21)41-24-8-5-19(13-22(24)32)36-28-27-17(9-11-33-28)10-12-37(30(27)38)20-6-3-18(31)4-7-20/h3-16H,1-2H3,(H,33,36)
InChIKeyKZWWKEDDKSBQQG-UHFFFAOYSA-N
XLogP6.16
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (CID 71510572) is 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.
What is the InChIKey of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
The InChIKey is KZWWKEDDKSBQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N5O4/c1-39-25-14-21-23(15-26(25)40-2)34-16-35-29(21)41-24-8-5-19(13-22(24)32)36-28-27-17(9-11-33-28)10-12-37(30(27)38)20-6-3-18(31)4-7-20/h3-16H,1-2H3,(H,33,36).
What are the key properties of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?
8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one has a molecular weight of 553.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 71510572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).