3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid

C18H13FN4O3 — CID 86806690

IUPAC3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
SMILESCC1(C(=O)O)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C18H13FN4O3/c1-18(17(25)26)21-13-5-3-2-4-12(13)15-20-16(24)14(22-23(15)18)10-6-8-11(19)9-7-10/h2-9,21H,1H3,(H,25,26)
InChIKeyHBFIQUGMXPVEPU-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.29
Rot. Bonds2

About 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid

3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid (PubChem CID 86806690) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
PubChem CID86806690
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid
SMILESCC1(C(=O)O)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21
InChIInChI=1S/C18H13FN4O3/c1-18(17(25)26)21-13-5-3-2-4-12(13)15-20-16(24)14(22-23(15)18)10-6-8-11(19)9-7-10/h2-9,21H,1H3,(H,25,26)
InChIKeyHBFIQUGMXPVEPU-UHFFFAOYSA-N
XLogP2.29
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid (CID 86806690) is 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid is CC1(C(=O)O)Nc2ccccc2-c2nc(=O)c(-c3ccc(F)cc3)nn21.
What is the InChIKey of 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
The InChIKey is HBFIQUGMXPVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c1-18(17(25)26)21-13-5-3-2-4-12(13)15-20-16(24)14(22-23(15)18)10-6-8-11(19)9-7-10/h2-9,21H,1H3,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid?
3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-methyl-2-oxo-7H-[1,2,4]triazino[2,3-c]quinazoline-6-carboxylic acid is sourced from PubChem (CID 86806690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).