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

C16H13F2N3O6 — CID 54738440

IUPAC2-[[6-(difluoromethoxy)-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)c2cc3c(OC(F)F)cccc3n21
InChIInChI=1S/C16H13F2N3O6/c1-20-15(26)12(14(25)19-6-11(22)23)13(24)9-5-7-8(21(9)20)3-2-4-10(7)27-16(17)18/h2-5,16,24H,6H2,1H3,(H,19,25)(H,22,23)
InChIKeyNVPKRJOFAJVEOW-UHFFFAOYSA-N
MW381.29 g/mol
LogP0.91
Rot. Bonds5

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

2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 54738440) has the molecular formula C16H13F2N3O6 and a molecular weight of 381.29 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID54738440
Molecular FormulaC16H13F2N3O6
Molecular Weight381.29 g/mol
Exact Mass381.08
IUPAC Name2-[[6-(difluoromethoxy)-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)c2cc3c(OC(F)F)cccc3n21
InChIInChI=1S/C16H13F2N3O6/c1-20-15(26)12(14(25)19-6-11(22)23)13(24)9-5-7-8(21(9)20)3-2-4-10(7)27-16(17)18/h2-5,16,24H,6H2,1H3,(H,19,25)(H,22,23)
InChIKeyNVPKRJOFAJVEOW-UHFFFAOYSA-N
XLogP0.91
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-[(7,8-Difluoro-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl)amino]acetic acid
CID 54738426
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-[[4-Hydroxy-1-methyl-2-oxo-8-(trifluoromethyl)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 54738441
(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
CID 67086260
2-[[6-(Difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
CID 67086263
2-[[4-Hydroxy-1-methyl-2-oxo-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 67086269
2-[[4-Hydroxy-2-oxo-1-propan-2-yl-6-(trifluoromethoxy)pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 67086724
2-[[4-(hydroxymethyl)-2-oxo-6-(trifluoromethoxy)-1H-pyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 123166308
2-[[6-(Difluoromethoxy)-4-hydroxy-2-oxo-1-propan-2-ylpyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
CID 123990933

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 54738440) is 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(difluoromethoxy)-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)c2cc3c(OC(F)F)cccc3n21.
What is the InChIKey of 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is NVPKRJOFAJVEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O6/c1-20-15(26)12(14(25)19-6-11(22)23)13(24)9-5-7-8(21(9)20)3-2-4-10(7)27-16(17)18/h2-5,16,24H,6H2,1H3,(H,19,25)(H,22,23).
What are the key properties of 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 381.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54738440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).