4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

C23H16ClFN4O3 — CID 140638656

IUPAC4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H16ClFN4O3/c24-18-8-7-14(10-19(18)25)22(30)29-15-4-1-3-13(9-15)11-26-21-16-5-2-6-17(23(31)32)20(16)27-12-28-21/h1-10,12H,11H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHZGIFPYDYCCARM-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.98
Rot. Bonds6

About 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid

4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638656) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638656
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C23H16ClFN4O3/c24-18-8-7-14(10-19(18)25)22(30)29-15-4-1-3-13(9-15)11-26-21-16-5-2-6-17(23(31)32)20(16)27-12-28-21/h1-10,12H,11H2,(H,29,30)(H,31,32)(H,26,27,28)
InChIKeyHZGIFPYDYCCARM-UHFFFAOYSA-N
XLogP4.98
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid with MolForge

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Related Compounds

4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxylic acid
CID 121396248
4-[[3-[(2,4-Dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 46868886
4-[[(1R)-1-[3-[(4-chloro-3-methylbenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869183
4-[[3-[[4-(Hydroxymethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762042
4-[1-[3-[(4-Chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66762438
4-[[3-[(4-Chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763250
4-[[3-[(4-Chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763255
4-[[3-[(3-Chlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763440
4-[[3-[[4-Chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763524
4-[[3-[(3,4-Dichlorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66768118
4-[[3-[(4-Chloro-3-fluorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 68078646
4-[[3-[[[2-Fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 68078728

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638656) is 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is HZGIFPYDYCCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c24-18-8-7-14(10-19(18)25)22(30)29-15-4-1-3-13(9-15)11-26-21-16-5-2-6-17(23(31)32)20(16)27-12-28-21/h1-10,12H,11H2,(H,29,30)(H,31,32)(H,26,27,28).
What are the key properties of 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 450.86 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).