5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

C30H22FN5O4 — CID 71623035

IUPAC5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)c2cc1OC
InChIInChI=1S/C30H22FN5O4/c1-38-25-13-21-24(14-26(25)39-2)34-16-35-30(21)40-20-9-7-19(8-10-20)36-29-27-23(11-12-32-29)33-15-22(28(27)37)17-3-5-18(31)6-4-17/h3-16H,1-2H3,(H,32,36)(H,33,37)
InChIKeyLZSOTYFDFVIEGI-UHFFFAOYSA-N
MW535.54 g/mol
LogP6.23
Rot. Bonds7

About 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one

5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (PubChem CID 71623035) has the molecular formula C30H22FN5O4 and a molecular weight of 535.54 g/mol. Its IUPAC name is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
PubChem CID71623035
Molecular FormulaC30H22FN5O4
Molecular Weight535.54 g/mol
Exact Mass535.17
IUPAC Name5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)c2cc1OC
InChIInChI=1S/C30H22FN5O4/c1-38-25-13-21-24(14-26(25)39-2)34-16-35-30(21)40-20-9-7-19(8-10-20)36-29-27-23(11-12-32-29)33-15-22(28(27)37)17-3-5-18(31)6-4-17/h3-16H,1-2H3,(H,32,36)(H,33,37)
InChIKeyLZSOTYFDFVIEGI-UHFFFAOYSA-N
XLogP6.23
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The IUPAC name of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one (CID 71623035) is 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3)c2cc1OC.
What is the InChIKey of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
The InChIKey is LZSOTYFDFVIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN5O4/c1-38-25-13-21-24(14-26(25)39-2)34-16-35-30(21)40-20-9-7-19(8-10-20)36-29-27-23(11-12-32-29)33-15-22(28(27)37)17-3-5-18(31)6-4-17/h3-16H,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one?
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one has a molecular weight of 535.54 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6,7-dimethoxyquinazolin-4-yl)oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 71623035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).