(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

C17H13FN2O7S — CID 69150036

IUPAC(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)[C@H]1c2cccc(-c3ccc(F)cc3)c2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H13FN2O7S/c18-10-6-4-9(5-7-10)11-2-1-3-12-14(11)13-8-19(15(12)16(21)22)17(23)20(13)27-28(24,25)26/h1-7,13,15H,8H2,(H,21,22)(H,24,25,26)/t13-,15-/m1/s1
InChIKeyOCTMKGHYBDZFOG-UKRRQHHQSA-N
MW408.36 g/mol
LogP2.15
Rot. Bonds4

About (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid

(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (PubChem CID 69150036) has the molecular formula C17H13FN2O7S and a molecular weight of 408.36 g/mol. Its IUPAC name is (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
PubChem CID69150036
Molecular FormulaC17H13FN2O7S
Molecular Weight408.36 g/mol
Exact Mass408.04
IUPAC Name(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid
SMILESO=C(O)[C@H]1c2cccc(-c3ccc(F)cc3)c2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H13FN2O7S/c18-10-6-4-9(5-7-10)11-2-1-3-12-14(11)13-8-19(15(12)16(21)22)17(23)20(13)27-28(24,25)26/h1-7,13,15H,8H2,(H,21,22)(H,24,25,26)/t13-,15-/m1/s1
InChIKeyOCTMKGHYBDZFOG-UKRRQHHQSA-N
XLogP2.15
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The IUPAC name of (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid (CID 69150036) is (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid.
What is the SMILES notation for (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The canonical SMILES for (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is O=C(O)[C@H]1c2cccc(-c3ccc(F)cc3)c2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
The InChIKey is OCTMKGHYBDZFOG-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H13FN2O7S/c18-10-6-4-9(5-7-10)11-2-1-3-12-14(11)13-8-19(15(12)16(21)22)17(23)20(13)27-28(24,25)26/h1-7,13,15H,8H2,(H,21,22)(H,24,25,26)/t13-,15-/m1/s1.
What are the key properties of (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid?
(1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-(4-fluorophenyl)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxylic acid is sourced from PubChem (CID 69150036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).