N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide

C27H27N3O4 — CID 7156245

About N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide

N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide (PubChem CID 7156245) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
• PubChem CID: 7156245
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
• SMILES: COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1
• InChI: InChI=1S/C27H27N3O4/c1-34-22-9-7-20(8-10-22)26(32)29-15-19-13-21(17-29)24-12-11-23(27(33)30(24)16-19)28-25(31)14-18-5-3-2-4-6-18/h2-12,19,21H,13-17H2,1H3,(H,28,31)/t19-,21+/m0/s1
• InChIKey: AAOUPCUVIHJQTR-PZJWPPBQSA-N
• XLogP: 3.30
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide?

The IUPAC name of N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide (CID 7156245) is N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide?

The canonical SMILES for N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)cc1.

What is the InChIKey of N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide?

The InChIKey is AAOUPCUVIHJQTR-PZJWPPBQSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-34-22-9-7-20(8-10-22)26(32)29-15-19-13-21(17-29)24-12-11-23(27(33)30(24)16-19)28-25(31)14-18-5-3-2-4-6-18/h2-12,19,21H,13-17H2,1H3,(H,28,31)/t19-,21+/m0/s1.

What are the key properties of N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide?

N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide has a molecular weight of 457.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide is sourced from PubChem (CID 7156245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).