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

C20H15FN4O5 — CID 54738398

IUPAC2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H15FN4O5/c21-12-6-2-1-5-11(12)10-24-20(30)16(19(29)22-9-15(26)27)17(28)18-23-13-7-3-4-8-14(13)25(18)24/h1-8,28H,9-10H2,(H,22,29)(H,26,27)
InChIKeyMFCXBMPRBCZZPX-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.36
Rot. Bonds5

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

2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (PubChem CID 54738398) has the molecular formula C20H15FN4O5 and a molecular weight of 410.36 g/mol. Its IUPAC name is 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
PubChem CID54738398
Molecular FormulaC20H15FN4O5
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H15FN4O5/c21-12-6-2-1-5-11(12)10-24-20(30)16(19(29)22-9-15(26)27)17(28)18-23-13-7-3-4-8-14(13)25(18)24/h1-8,28H,9-10H2,(H,22,29)(H,26,27)
InChIKeyMFCXBMPRBCZZPX-UHFFFAOYSA-N
XLogP1.36
TPSA125.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid (CID 54738398) is 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2nc3ccccc3n2n(Cc2ccccc2F)c1=O.
What is the InChIKey of 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
The InChIKey is MFCXBMPRBCZZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O5/c21-12-6-2-1-5-11(12)10-24-20(30)16(19(29)22-9-15(26)27)17(28)18-23-13-7-3-4-8-14(13)25(18)24/h1-8,28H,9-10H2,(H,22,29)(H,26,27).
What are the key properties of 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid?
2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid has a molecular weight of 410.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).