3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid

C22H24FN5O5 — CID 89072909

IUPAC3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid
SMILESNC[C@@H](CNc1ccc(N2CCn3c(=O)c4cc(C(=O)O)ccc4n3CC2)c(F)c1)OC=O
InChIInChI=1S/C22H24FN5O5/c23-18-10-15(25-12-16(11-24)33-13-29)2-4-20(18)26-5-7-27-19-3-1-14(22(31)32)9-17(19)21(30)28(27)8-6-26/h1-4,9-10,13,16,25H,5-8,11-12,24H2,(H,31,32)/t16-/m0/s1
InChIKeyMRWAIJJQJHNMDN-INIZCTEOSA-N
MW457.46 g/mol
LogP1.07
Rot. Bonds8

About 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid

3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid (PubChem CID 89072909) has the molecular formula C22H24FN5O5 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid
PubChem CID89072909
Molecular FormulaC22H24FN5O5
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid
SMILESNC[C@@H](CNc1ccc(N2CCn3c(=O)c4cc(C(=O)O)ccc4n3CC2)c(F)c1)OC=O
InChIInChI=1S/C22H24FN5O5/c23-18-10-15(25-12-16(11-24)33-13-29)2-4-20(18)26-5-7-27-19-3-1-14(22(31)32)9-17(19)21(30)28(27)8-6-26/h1-4,9-10,13,16,25H,5-8,11-12,24H2,(H,31,32)/t16-/m0/s1
InChIKeyMRWAIJJQJHNMDN-INIZCTEOSA-N
XLogP1.07
TPSA131.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid?
The IUPAC name of 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid (CID 89072909) is 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid.
What is the SMILES notation for 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid?
The canonical SMILES for 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid is NC[C@@H](CNc1ccc(N2CCn3c(=O)c4cc(C(=O)O)ccc4n3CC2)c(F)c1)OC=O.
What is the InChIKey of 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid?
The InChIKey is MRWAIJJQJHNMDN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN5O5/c23-18-10-15(25-12-16(11-24)33-13-29)2-4-20(18)26-5-7-27-19-3-1-14(22(31)32)9-17(19)21(30)28(27)8-6-26/h1-4,9-10,13,16,25H,5-8,11-12,24H2,(H,31,32)/t16-/m0/s1.
What are the key properties of 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid?
3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid has a molecular weight of 457.46 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-3-amino-2-formyloxypropyl]amino]-2-fluorophenyl]-11-oxo-1,2,4,5-tetrahydro-[1,2,5]triazepino[1,2-a]indazole-9-carboxylic acid is sourced from PubChem (CID 89072909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).