4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide

C23H27N3O3 — CID 98221834

About 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide

4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide (PubChem CID 98221834) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

• Compound Name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide
• PubChem CID: 98221834
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide
• SMILES: O=C(CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NCCc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c27-21(24-12-11-17-5-2-1-3-6-17)9-10-22(28)25-14-18-13-19(16-25)20-7-4-8-23(29)26(20)15-18/h1-8,18-19H,9-16H2,(H,24,27)/t18-,19-/m1/s1
• InChIKey: TYGRXAJQXDHCSJ-RTBURBONSA-N
• XLogP: 1.93
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide (CID 98221834) is 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide.

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

The canonical SMILES for 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide is O=C(CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)NCCc1ccccc1.

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

The InChIKey is TYGRXAJQXDHCSJ-RTBURBONSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-21(24-12-11-17-5-2-1-3-6-17)9-10-22(28)25-14-18-13-19(16-25)20-7-4-8-23(29)26(20)15-18/h1-8,18-19H,9-16H2,(H,24,27)/t18-,19-/m1/s1.

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

4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 393.49 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 98221834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).