4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid

C24H18ClFN4O3 — CID 140638499

IUPAC4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
SMILESCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C24H18ClFN4O3/c1-13(29-22-17-6-3-7-18(24(32)33)21(17)27-12-28-22)14-4-2-5-16(10-14)30-23(31)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H,30,31)(H,32,33)(H,27,28,29)
InChIKeyHPEXQKDVGKMLQE-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.55
Rot. Bonds6

About 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid

4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid (PubChem CID 140638499) has the molecular formula C24H18ClFN4O3 and a molecular weight of 464.88 g/mol. Its IUPAC name is 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
PubChem CID140638499
Molecular FormulaC24H18ClFN4O3
Molecular Weight464.88 g/mol
Exact Mass464.11
IUPAC Name4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid
SMILESCC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C24H18ClFN4O3/c1-13(29-22-17-6-3-7-18(24(32)33)21(17)27-12-28-22)14-4-2-5-16(10-14)30-23(31)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H,30,31)(H,32,33)(H,27,28,29)
InChIKeyHPEXQKDVGKMLQE-UHFFFAOYSA-N
XLogP5.55
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid?
The IUPAC name of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid (CID 140638499) is 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid is CC(Nc1ncnc2c(C(=O)O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid?
The InChIKey is HPEXQKDVGKMLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN4O3/c1-13(29-22-17-6-3-7-18(24(32)33)21(17)27-12-28-22)14-4-2-5-16(10-14)30-23(31)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H,30,31)(H,32,33)(H,27,28,29).
What are the key properties of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid?
4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid has a molecular weight of 464.88 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).