(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H22N2O4 — CID 42235431

About (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 42235431) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 42235431
• Molecular Formula: C20H22N2O4
• Molecular Weight: 354.41 g/mol
• Exact Mass: 354.16
• IUPAC Name: (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC
• InChI: InChI=1S/C20H22N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h3-7,9,13,15H,8,10-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: WWWDAHVNLIIAGH-DZGCQCFKSA-N
• XLogP: 2.12
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.41
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 42235431) is (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1OC.

What is the InChIKey of (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is WWWDAHVNLIIAGH-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-17-7-6-14(9-18(17)26-2)20(24)21-10-13-8-15(12-21)16-4-3-5-19(23)22(16)11-13/h3-7,9,13,15H,8,10-12H2,1-2H3/t13-,15+/m0/s1.

What are the key properties of (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 354.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 42235431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).