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

C22H18FN3O5 — CID 54751151

IUPAC(2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O
InChIInChI=1S/C22H18FN3O5/c1-12(22(30)31)24-20(28)18-19(27)17-10-14-4-2-3-5-16(14)26(17)25(21(18)29)11-13-6-8-15(23)9-7-13/h2-10,12,27H,11H2,1H3,(H,24,28)(H,30,31)/t12-/m0/s1
InChIKeyFILJELYOEORUHD-LBPRGKRZSA-N
MW423.40 g/mol
LogP2.35
Rot. Bonds5

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

(2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (PubChem CID 54751151) has the molecular formula C22H18FN3O5 and a molecular weight of 423.40 g/mol. Its IUPAC name is (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
PubChem CID54751151
Molecular FormulaC22H18FN3O5
Molecular Weight423.40 g/mol
Exact Mass423.12
IUPAC Name(2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O
InChIInChI=1S/C22H18FN3O5/c1-12(22(30)31)24-20(28)18-19(27)17-10-14-4-2-3-5-16(14)26(17)25(21(18)29)11-13-6-8-15(23)9-7-13/h2-10,12,27H,11H2,1H3,(H,24,28)(H,30,31)/t12-/m0/s1
InChIKeyFILJELYOEORUHD-LBPRGKRZSA-N
XLogP2.35
TPSA113.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid (CID 54751151) is (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(O)c2cc3ccccc3n2n(Cc2ccc(F)cc2)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
The InChIKey is FILJELYOEORUHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H18FN3O5/c1-12(22(30)31)24-20(28)18-19(27)17-10-14-4-2-3-5-16(14)26(17)25(21(18)29)11-13-6-8-15(23)9-7-13/h2-10,12,27H,11H2,1H3,(H,24,28)(H,30,31)/t12-/m0/s1.
What are the key properties of (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid?
(2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 423.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxopyridazino[1,6-a]indole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 54751151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).