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

C16H14FN3O6 — CID 54738432

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

2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (PubChem CID 54738432) has the molecular formula C16H14FN3O6 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
• PubChem CID: 54738432
• Molecular Formula: C16H14FN3O6
• Molecular Weight: 363.30 g/mol
• Exact Mass: 363.09
• IUPAC Name: 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
• SMILES: COc1cc(F)c2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2c1
• InChI: InChI=1S/C16H14FN3O6/c1-19-16(25)13(15(24)18-6-12(21)22)14(23)11-5-8-9(17)3-7(26-2)4-10(8)20(11)19/h3-5,23H,6H2,1-2H3,(H,18,24)(H,21,22)
• InChIKey: AYOKZGYHMRULLM-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 122.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.30
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The IUPAC name of 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid (CID 54738432) is 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid.

What is the SMILES notation for 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The canonical SMILES for 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is COc1cc(F)c2cc3c(O)c(C(=O)NCC(=O)O)c(=O)n(C)n3c2c1.

What is the InChIKey of 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

The InChIKey is AYOKZGYHMRULLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O6/c1-19-16(25)13(15(24)18-6-12(21)22)14(23)11-5-8-9(17)3-7(26-2)4-10(8)20(11)19/h3-5,23H,6H2,1-2H3,(H,18,24)(H,21,22).

What are the key properties of 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid?

2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid has a molecular weight of 363.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-4-hydroxy-8-methoxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54738432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).