2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

C21H15F2N3O5 — CID 54751152

IUPAC2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3cc(F)ccc3n2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H15F2N3O5/c22-13-3-1-11(2-4-13)10-25-21(31)18(20(30)24-9-17(27)28)19(29)16-8-12-7-14(23)5-6-15(12)26(16)25/h1-8,29H,9-10H2,(H,24,30)(H,27,28)
InChIKeyQJXMYBIIIHKNMZ-UHFFFAOYSA-N
MW427.36 g/mol
LogP2.10
Rot. Bonds5

About 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid

2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (PubChem CID 54751152) has the molecular formula C21H15F2N3O5 and a molecular weight of 427.36 g/mol. Its IUPAC name is 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
PubChem CID54751152
Molecular FormulaC21H15F2N3O5
Molecular Weight427.36 g/mol
Exact Mass427.10
IUPAC Name2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc3cc(F)ccc3n2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H15F2N3O5/c22-13-3-1-11(2-4-13)10-25-21(31)18(20(30)24-9-17(27)28)19(29)16-8-12-7-14(23)5-6-15(12)26(16)25/h1-8,29H,9-10H2,(H,24,30)(H,27,28)
InChIKeyQJXMYBIIIHKNMZ-UHFFFAOYSA-N
XLogP2.10
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid (CID 54751152) is 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc3cc(F)ccc3n2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
The InChIKey is QJXMYBIIIHKNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O5/c22-13-3-1-11(2-4-13)10-25-21(31)18(20(30)24-9-17(27)28)19(29)16-8-12-7-14(23)5-6-15(12)26(16)25/h1-8,29H,9-10H2,(H,24,30)(H,27,28).
What are the key properties of 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid?
2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid has a molecular weight of 427.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54751152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).