4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid

C21H18FN3O3 — CID 135513979

IUPAC4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H18FN3O3/c1-4-7-25(15-5-6-16(21(27)28)18(22)10-15)11-14-9-17-19(8-12(14)2)23-13(3)24-20(17)26/h1,5-6,8-10H,7,11H2,2-3H3,(H,27,28)(H,23,24,26)
InChIKeyGJNQTUAEQLQQAZ-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.02
Rot. Bonds5

About 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid

4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid (PubChem CID 135513979) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid
PubChem CID135513979
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C21H18FN3O3/c1-4-7-25(15-5-6-16(21(27)28)18(22)10-15)11-14-9-17-19(8-12(14)2)23-13(3)24-20(17)26/h1,5-6,8-10H,7,11H2,2-3H3,(H,27,28)(H,23,24,26)
InChIKeyGJNQTUAEQLQQAZ-UHFFFAOYSA-N
XLogP3.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid (CID 135513979) is 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The InChIKey is GJNQTUAEQLQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-4-7-25(15-5-6-16(21(27)28)18(22)10-15)11-14-9-17-19(8-12(14)2)23-13(3)24-20(17)26/h1,5-6,8-10H,7,11H2,2-3H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid has a molecular weight of 379.39 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 135513979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).