(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate

C26H23NO4 — CID 18462136

IUPAC(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c2c3c1CCCN3CCC2)c1ccccc1
InChIInChI=1S/C26H23NO4/c28-25(18-9-3-1-4-10-18)30-22-17-23(31-26(29)19-11-5-2-6-12-19)21-14-8-16-27-15-7-13-20(22)24(21)27/h1-6,9-12,17H,7-8,13-16H2
InChIKeyDPPWWWISXBYIDA-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.82
Rot. Bonds4

About (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate

(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate (PubChem CID 18462136) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate.

Molecular Properties

Compound Name(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate
PubChem CID18462136
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate
SMILESO=C(Oc1cc(OC(=O)c2ccccc2)c2c3c1CCCN3CCC2)c1ccccc1
InChIInChI=1S/C26H23NO4/c28-25(18-9-3-1-4-10-18)30-22-17-23(31-26(29)19-11-5-2-6-12-19)21-14-8-16-27-15-7-13-20(22)24(21)27/h1-6,9-12,17H,7-8,13-16H2
InChIKeyDPPWWWISXBYIDA-UHFFFAOYSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate?
The IUPAC name of (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate (CID 18462136) is (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate.
What is the SMILES notation for (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate?
The canonical SMILES for (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate is O=C(Oc1cc(OC(=O)c2ccccc2)c2c3c1CCCN3CCC2)c1ccccc1.
What is the InChIKey of (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate?
The InChIKey is DPPWWWISXBYIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4/c28-25(18-9-3-1-4-10-18)30-22-17-23(31-26(29)19-11-5-2-6-12-19)21-14-8-16-27-15-7-13-20(22)24(21)27/h1-6,9-12,17H,7-8,13-16H2.
What are the key properties of (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate?
(8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate has a molecular weight of 413.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzoyloxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-yl) benzoate is sourced from PubChem (CID 18462136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).