2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

C15H11F2N3O5 — CID 54738426

IUPAC2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)c(F)cc3n21
InChIInChI=1S/C15H11F2N3O5/c1-19-15(25)12(14(24)18-5-11(21)22)13(23)10-3-6-2-7(16)8(17)4-9(6)20(10)19/h2-4,23H,5H2,1H3,(H,18,24)(H,21,22)
InChIKeyVBYADKRJSUIYGB-UHFFFAOYSA-N
MW351.27 g/mol
LogP0.59
Rot. Bonds3

About 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid

2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738426) has the molecular formula C15H11F2N3O5 and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
PubChem CID54738426
Molecular FormulaC15H11F2N3O5
Molecular Weight351.27 g/mol
Exact Mass351.07
IUPAC Name2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
SMILESCn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)c(F)cc3n21
InChIInChI=1S/C15H11F2N3O5/c1-19-15(25)12(14(24)18-5-11(21)22)13(23)10-3-6-2-7(16)8(17)4-9(6)20(10)19/h2-4,23H,5H2,1H3,(H,18,24)(H,21,22)
InChIKeyVBYADKRJSUIYGB-UHFFFAOYSA-N
XLogP0.59
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(7-Fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738368
2-[(6-Fluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738424
2-[(8-Fluoro-4-hydroxy-1,7-dimethyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738425
2-[(9-Fluoro-4,6-dihydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738430
2-[(6-Fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738432
2-[[6-(Difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 54738440
2-[[4-Hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 54738441
{[1-(2-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54749292
{[1-(4-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751136
{[1-(2-Fluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751138
{[1-(2,4-Difluoro-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751139
{[1-(4-Trifluoromethyl-benzyl)-4-hydroxy-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazine-3-carbonyl]-amino}-acetic acid
CID 54751143

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738426) is 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is Cn1c(=O)c(C(=O)NCC(=O)O)c(O)c2cc3cc(F)c(F)cc3n21.
What is the InChIKey of 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
The InChIKey is VBYADKRJSUIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O5/c1-19-15(25)12(14(24)18-5-11(21)22)13(23)10-3-6-2-7(16)8(17)4-9(6)20(10)19/h2-4,23H,5H2,1H3,(H,18,24)(H,21,22).
What are the key properties of 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?
2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 351.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).