2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

C18H12F2N4O4 — CID 45277573

IUPAC2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(F)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C18H12F2N4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyAQSBDEAJGKPTRG-UHFFFAOYSA-N
MW386.31 g/mol
LogP1.22
Rot. Bonds4

About 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid

2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (PubChem CID 45277573) has the molecular formula C18H12F2N4O4 and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
PubChem CID45277573
Molecular FormulaC18H12F2N4O4
Molecular Weight386.31 g/mol
Exact Mass386.08
IUPAC Name2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(F)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C18H12F2N4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyAQSBDEAJGKPTRG-UHFFFAOYSA-N
XLogP1.22
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (CID 45277573) is 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is O=C(O)Cn1nc2n(Cc3ccc(F)cc3F)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The InChIKey is AQSBDEAJGKPTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26).
What are the key properties of 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid has a molecular weight of 386.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(2,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is sourced from PubChem (CID 45277573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).