(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid

C15H14N4O7S — CID 69147859

IUPAC(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
SMILESO=C(O)C1c2nn(Cc3ccccc3)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H14N4O7S/c20-14(21)13-12-10(7-17(16-12)6-9-4-2-1-3-5-9)11-8-18(13)15(22)19(11)26-27(23,24)25/h1-5,7,11,13H,6,8H2,(H,20,21)(H,23,24,25)/t11-,13?/m1/s1
InChIKeyOILZSDOZTSHTAW-JTDNENJMSA-N
MW394.37 g/mol
LogP0.58
Rot. Bonds5

About (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid

(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid (PubChem CID 69147859) has the molecular formula C15H14N4O7S and a molecular weight of 394.37 g/mol. Its IUPAC name is (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
PubChem CID69147859
Molecular FormulaC15H14N4O7S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC Name(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
SMILESO=C(O)C1c2nn(Cc3ccccc3)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H14N4O7S/c20-14(21)13-12-10(7-17(16-12)6-9-4-2-1-3-5-9)11-8-18(13)15(22)19(11)26-27(23,24)25/h1-5,7,11,13H,6,8H2,(H,20,21)(H,23,24,25)/t11-,13?/m1/s1
InChIKeyOILZSDOZTSHTAW-JTDNENJMSA-N
XLogP0.58
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid?
The IUPAC name of (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid (CID 69147859) is (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid.
What is the SMILES notation for (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid?
The canonical SMILES for (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid is O=C(O)C1c2nn(Cc3ccccc3)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid?
The InChIKey is OILZSDOZTSHTAW-JTDNENJMSA-N. The full InChI is InChI=1S/C15H14N4O7S/c20-14(21)13-12-10(7-17(16-12)6-9-4-2-1-3-5-9)11-8-18(13)15(22)19(11)26-27(23,24)25/h1-5,7,11,13H,6,8H2,(H,20,21)(H,23,24,25)/t11-,13?/m1/s1.
What are the key properties of (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid?
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid has a molecular weight of 394.37 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid is sourced from PubChem (CID 69147859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).