methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C23H21NO4 — CID 2947253

IUPACmethyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(C(c4ccccc4)c4ccccc4)C(=O)C13)O2
InChIInChI=1S/C23H21NO4/c1-27-22(26)18-17-12-13-23(28-17)14-24(21(25)19(18)23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17-20H,14H2,1H3
InChIKeyAJYDXIPSQULZLA-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 2947253) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID2947253
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Namemethyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(C(c4ccccc4)c4ccccc4)C(=O)C13)O2
InChIInChI=1S/C23H21NO4/c1-27-22(26)18-17-12-13-23(28-17)14-24(21(25)19(18)23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17-20H,14H2,1H3
InChIKeyAJYDXIPSQULZLA-UHFFFAOYSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 2947253) is methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)C1C2C=CC3(CN(C(c4ccccc4)c4ccccc4)C(=O)C13)O2.
What is the InChIKey of methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is AJYDXIPSQULZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-27-22(26)18-17-12-13-23(28-17)14-24(21(25)19(18)23)20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,17-20H,14H2,1H3.
What are the key properties of methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzhydryl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 2947253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).