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

C32H29N3O3 — CID 11885871

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

N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide (PubChem CID 11885871) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
• PubChem CID: 11885871
• Molecular Formula: C32H29N3O3
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.22
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1
• InChI: InChI=1S/C32H29N3O3/c36-30(18-22-7-3-1-4-8-22)33-28-15-16-29-27-17-23(20-35(29)32(28)38)19-34(21-27)31(37)26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-16,23,27H,17-21H2,(H,33,36)/t23-,27+/m0/s1
• InChIKey: BKMFFOCGTSSPBU-WNCULLNHSA-N
• XLogP: 4.96
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide (CID 11885871) is N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-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)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide?

The canonical SMILES for N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1.

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

The InChIKey is BKMFFOCGTSSPBU-WNCULLNHSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-30(18-22-7-3-1-4-8-22)33-28-15-16-29-27-17-23(20-35(29)32(28)38)19-34(21-27)31(37)26-13-11-25(12-14-26)24-9-5-2-6-10-24/h1-16,23,27H,17-21H2,(H,33,36)/t23-,27+/m0/s1.

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

N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide has a molecular weight of 503.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-11-(4-phenylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide is sourced from PubChem (CID 11885871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).