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

C21H17FN4O5 — CID 54738416

IUPAC(2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O)C(=O)O
InChIInChI=1S/C21H17FN4O5/c1-11(21(30)31)23-19(28)16-17(27)18-24-14-8-4-5-9-15(14)26(18)25(20(16)29)10-12-6-2-3-7-13(12)22/h2-9,11,27H,10H2,1H3,(H,23,28)(H,30,31)/t11-/m0/s1
InChIKeyBGDVWINQXCMPDL-NSHDSACASA-N
MW424.39 g/mol
LogP1.75
Rot. Bonds5

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

(2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid (PubChem CID 54738416) has the molecular formula C21H17FN4O5 and a molecular weight of 424.39 g/mol. Its IUPAC name is (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid
PubChem CID54738416
Molecular FormulaC21H17FN4O5
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name(2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O)C(=O)O
InChIInChI=1S/C21H17FN4O5/c1-11(21(30)31)23-19(28)16-17(27)18-24-14-8-4-5-9-15(14)26(18)25(20(16)29)10-12-6-2-3-7-13(12)22/h2-9,11,27H,10H2,1H3,(H,23,28)(H,30,31)/t11-/m0/s1
InChIKeyBGDVWINQXCMPDL-NSHDSACASA-N
XLogP1.75
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid (CID 54738416) is (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid?
The InChIKey is BGDVWINQXCMPDL-NSHDSACASA-N. The full InChI is InChI=1S/C21H17FN4O5/c1-11(21(30)31)23-19(28)16-17(27)18-24-14-8-4-5-9-15(14)26(18)25(20(16)29)10-12-6-2-3-7-13(12)22/h2-9,11,27H,10H2,1H3,(H,23,28)(H,30,31)/t11-/m0/s1.
What are the key properties of (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid has a molecular weight of 424.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54738416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).