1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea

C26H26N4O4 — CID 11884550

About 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea

1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea (PubChem CID 11884550) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
• PubChem CID: 11884550
• Molecular Formula: C26H26N4O4
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea
• SMILES: O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1
• InChI: InChI=1S/C26H26N4O4/c31-24(17-34-21-9-5-2-6-10-21)29-14-18-13-19(16-29)23-12-11-22(25(32)30(23)15-18)28-26(33)27-20-7-3-1-4-8-20/h1-12,18-19H,13-17H2,(H2,27,28,33)/t18-,19+/m0/s1
• InChIKey: CPLLODHAUNVDDW-RBUKOAKNSA-N
• XLogP: 3.52
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea?

The IUPAC name of 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea (CID 11884550) is 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea.

What is the SMILES notation for 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea?

The canonical SMILES for 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1.

What is the InChIKey of 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea?

The InChIKey is CPLLODHAUNVDDW-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26N4O4/c31-24(17-34-21-9-5-2-6-10-21)29-14-18-13-19(16-29)23-12-11-22(25(32)30(23)15-18)28-26(33)27-20-7-3-1-4-8-20/h1-12,18-19H,13-17H2,(H2,27,28,33)/t18-,19+/m0/s1.

What are the key properties of 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea?

1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea has a molecular weight of 458.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-phenylurea is sourced from PubChem (CID 11884550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).