4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C24H19FN4O4 — CID 140638670

IUPAC4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-17-8-5-14(6-9-17)23(30)29-16-7-10-20(25)15(11-16)12-26-22-18-3-2-4-19(24(31)32)21(18)27-13-28-22/h2-11,13H,12H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyFPRFXHCJAWQRBX-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.34
Rot. Bonds7

About 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638670) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638670
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Name4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2ccc(F)c(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1
InChIInChI=1S/C24H19FN4O4/c1-33-17-8-5-14(6-9-17)23(30)29-16-7-10-20(25)15(11-16)12-26-22-18-3-2-4-19(24(31)32)21(18)27-13-28-22/h2-11,13H,12H2,1H3,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyFPRFXHCJAWQRBX-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 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638670) is 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2ccc(F)c(CNc3ncnc4c(C(=O)O)cccc34)c2)cc1.
What is the InChIKey of 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is FPRFXHCJAWQRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-33-17-8-5-14(6-9-17)23(30)29-16-7-10-20(25)15(11-16)12-26-22-18-3-2-4-19(24(31)32)21(18)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 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[2-fluoro-5-[(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 4-[[2-fluoro-5-[(4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).