10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

C21H20N2O5 — CID 69149591

About 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid

10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (PubChem CID 69149591) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

Molecular Properties

• Compound Name: 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
• PubChem CID: 69149591
• Molecular Formula: C21H20N2O5
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.14
• IUPAC Name: 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
• SMILES: C=CCOc1ccc2c(c1)C1CN(C(=O)N1OCc1ccccc1)C2C(=O)O
• InChI: InChI=1S/C21H20N2O5/c1-2-10-27-15-8-9-16-17(11-15)18-12-22(19(16)20(24)25)21(26)23(18)28-13-14-6-4-3-5-7-14/h2-9,11,18-19H,1,10,12-13H2,(H,24,25)
• InChIKey: VBVJPPUMPIVWPJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?

The IUPAC name of 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid (CID 69149591) is 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid.

What is the SMILES notation for 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?

The canonical SMILES for 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is C=CCOc1ccc2c(c1)C1CN(C(=O)N1OCc1ccccc1)C2C(=O)O.

What is the InChIKey of 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?

The InChIKey is VBVJPPUMPIVWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-10-27-15-8-9-16-17(11-15)18-12-22(19(16)20(24)25)21(26)23(18)28-13-14-6-4-3-5-7-14/h2-9,11,18-19H,1,10,12-13H2,(H,24,25).

What are the key properties of 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid?

10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-oxo-11-phenylmethoxy-4-prop-2-enoxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid is sourced from PubChem (CID 69149591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).