6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C24H19FN4O4 — CID 140638540

IUPAC6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(F)cc34)c2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-18-7-5-15(6-8-18)23(30)29-17-4-2-3-14(9-17)12-26-22-19-10-16(25)11-20(24(31)32)21(19)27-13-28-22/h2-11,13H,12H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHZJGNIVWYJYLDL-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.34
Rot. Bonds7

About 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638540) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638540
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(F)cc34)c2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-18-7-5-15(6-8-18)23(30)29-17-4-2-3-14(9-17)12-26-22-19-10-16(25)11-20(24(31)32)21(19)27-13-28-22/h2-11,13H,12H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHZJGNIVWYJYLDL-UHFFFAOYSA-N
XLogP4.34
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638540) is 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(F)cc34)c2)cc1.
What is the InChIKey of 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is HZJGNIVWYJYLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-33-18-7-5-15(6-8-18)23(30)29-17-4-2-3-14(9-17)12-26-22-19-10-16(25)11-20(24(31)32)21(19)27-13-28-22/h2-11,13H,12H2,1H3,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 446.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).