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

C17H15F2N3O6 — CID 67086260

IUPAC(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3c(OC(F)F)cccc3n2n(C)c1=O)C(=O)O
InChIInChI=1S/C17H15F2N3O6/c1-7(16(26)27)20-14(24)12-13(23)10-6-8-9(22(10)21(2)15(12)25)4-3-5-11(8)28-17(18)19/h3-7,17,23H,1-2H3,(H,20,24)(H,26,27)/t7-/m0/s1
InChIKeyKEMLFNHGWPMHPB-ZETCQYMHSA-N
MW395.32 g/mol
LogP1.30
Rot. Bonds5

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

(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (PubChem CID 67086260) has the molecular formula C17H15F2N3O6 and a molecular weight of 395.32 g/mol. Its IUPAC name is (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
PubChem CID67086260
Molecular FormulaC17H15F2N3O6
Molecular Weight395.32 g/mol
Exact Mass395.09
IUPAC Name(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3c(OC(F)F)cccc3n2n(C)c1=O)C(=O)O
InChIInChI=1S/C17H15F2N3O6/c1-7(16(26)27)20-14(24)12-13(23)10-6-8-9(22(10)21(2)15(12)25)4-3-5-11(8)28-17(18)19/h3-7,17,23H,1-2H3,(H,20,24)(H,26,27)/t7-/m0/s1
InChIKeyKEMLFNHGWPMHPB-ZETCQYMHSA-N
XLogP1.30
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (CID 67086260) is (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2cc3c(OC(F)F)cccc3n2n(C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The InChIKey is KEMLFNHGWPMHPB-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H15F2N3O6/c1-7(16(26)27)20-14(24)12-13(23)10-6-8-9(22(10)21(2)15(12)25)4-3-5-11(8)28-17(18)19/h3-7,17,23H,1-2H3,(H,20,24)(H,26,27)/t7-/m0/s1.
What are the key properties of (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 395.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(difluoromethoxy)-4-hydroxy-1-methyl-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 67086260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).