2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide

C27H22N2O4 — CID 163136854

IUPAC2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[NH+]([O-])O)[C@H]1C[C@H]2C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H22N2O4/c30-26-24-18-15-19(25(24)27(31)28(26)20-13-7-8-14-21(20)29(32)33)23(17-11-5-2-6-12-17)22(18)16-9-3-1-4-10-16/h1-14,18-19,24-25,29,32H,15H2/t18-,19-,24-,25+/m0/s1
InChIKeyIGVUJXRBSXGFER-QXVOXHNYSA-N
MW438.48 g/mol
LogP3.46
Rot. Bonds4

About 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide

2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163136854) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163136854
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[NH+]([O-])O)[C@H]1C[C@H]2C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C27H22N2O4/c30-26-24-18-15-19(25(24)27(31)28(26)20-13-7-8-14-21(20)29(32)33)23(17-11-5-2-6-12-17)22(18)16-9-3-1-4-10-16/h1-14,18-19,24-25,29,32H,15H2/t18-,19-,24-,25+/m0/s1
InChIKeyIGVUJXRBSXGFER-QXVOXHNYSA-N
XLogP3.46
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide (CID 163136854) is 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[NH+]([O-])O)[C@H]1C[C@H]2C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is IGVUJXRBSXGFER-QXVOXHNYSA-N. The full InChI is InChI=1S/C27H22N2O4/c30-26-24-18-15-19(25(24)27(31)28(26)20-13-7-8-14-21(20)29(32)33)23(17-11-5-2-6-12-17)22(18)16-9-3-1-4-10-16/h1-14,18-19,24-25,29,32H,15H2/t18-,19-,24-,25+/m0/s1.
What are the key properties of 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide?
2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 438.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7R)-3,5-dioxo-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163136854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).