1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide

C29H22F2N4O5 — CID 71493898

IUPAC1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(-n4cc(C(=O)NCc5ccc(F)cc5)ccc4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H22F2N4O5/c1-38-25-12-21-23(13-26(25)39-2)33-16-34-29(21)40-24-9-8-20(11-22(24)31)35-15-18(5-10-27(35)36)28(37)32-14-17-3-6-19(30)7-4-17/h3-13,15-16H,14H2,1-2H3,(H,32,37)
InChIKeyBROFSDJWMUXLLV-UHFFFAOYSA-N
MW544.51 g/mol
LogP4.80
Rot. Bonds8

About 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide

1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide (PubChem CID 71493898) has the molecular formula C29H22F2N4O5 and a molecular weight of 544.51 g/mol. Its IUPAC name is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
PubChem CID71493898
Molecular FormulaC29H22F2N4O5
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCOc1cc2ncnc(Oc3ccc(-n4cc(C(=O)NCc5ccc(F)cc5)ccc4=O)cc3F)c2cc1OC
InChIInChI=1S/C29H22F2N4O5/c1-38-25-12-21-23(13-26(25)39-2)33-16-34-29(21)40-24-9-8-20(11-22(24)31)35-15-18(5-10-27(35)36)28(37)32-14-17-3-6-19(30)7-4-17/h3-13,15-16H,14H2,1-2H3,(H,32,37)
InChIKeyBROFSDJWMUXLLV-UHFFFAOYSA-N
XLogP4.80
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide (CID 71493898) is 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide is COc1cc2ncnc(Oc3ccc(-n4cc(C(=O)NCc5ccc(F)cc5)ccc4=O)cc3F)c2cc1OC.
What is the InChIKey of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
The InChIKey is BROFSDJWMUXLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O5/c1-38-25-12-21-23(13-26(25)39-2)33-16-34-29(21)40-24-9-8-20(11-22(24)31)35-15-18(5-10-27(35)36)28(37)32-14-17-3-6-19(30)7-4-17/h3-13,15-16H,14H2,1-2H3,(H,32,37).
What are the key properties of 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide?
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]-N-[(4-fluorophenyl)methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 71493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).