methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate

C24H22BrNO5 — CID 6007801

About methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 6007801) has the molecular formula C24H22BrNO5 and a molecular weight of 484.35 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate
• PubChem CID: 6007801
• Molecular Formula: C24H22BrNO5
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.07
• IUPAC Name: methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C/C(=O)C2C(=O)N(C)C3(C)CC2c2cc(Br)ccc2O3)cc1
• InChI: InChI=1S/C24H22BrNO5/c1-24-13-18(17-12-16(25)9-11-20(17)31-24)21(22(28)26(24)2)19(27)10-6-14-4-7-15(8-5-14)23(29)30-3/h4-12,18,21H,13H2,1-3H3/b10-6+
• InChIKey: LSPRPEPKRGHVTK-UXBLZVDNSA-N
• XLogP: 4.19
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate (CID 6007801) is methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)C2C(=O)N(C)C3(C)CC2c2cc(Br)ccc2O3)cc1.

What is the InChIKey of methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate?

The InChIKey is LSPRPEPKRGHVTK-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H22BrNO5/c1-24-13-18(17-12-16(25)9-11-20(17)31-24)21(22(28)26(24)2)19(27)10-6-14-4-7-15(8-5-14)23(29)30-3/h4-12,18,21H,13H2,1-3H3/b10-6+.

What are the key properties of methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 484.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-(4-bromo-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 6007801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).