(5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C28H28N4O4S — CID 163070623

About (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 163070623) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 163070623
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)[C@@](Cc2cccs2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H28N4O4S/c33-24-10-4-9-23-21-12-20(16-31(23)24)14-30(17-21)18-28(13-22-8-5-11-37-22)25(34)29-27(36)32(26(28)35)15-19-6-2-1-3-7-19/h1-11,20-21H,12-18H2,(H,29,34,36)/t20-,21-,28+/m0/s1
• InChIKey: RQCUDQDTJPDZIU-YHGPEZAFSA-N
• XLogP: 2.84
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 163070623) is (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)[C@@](Cc2cccs2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1Cc1ccccc1.

What is the InChIKey of (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is RQCUDQDTJPDZIU-YHGPEZAFSA-N. The full InChI is InChI=1S/C28H28N4O4S/c33-24-10-4-9-23-21-12-20(16-31(23)24)14-30(17-21)18-28(13-22-8-5-11-37-22)25(34)29-27(36)32(26(28)35)15-19-6-2-1-3-7-19/h1-11,20-21H,12-18H2,(H,29,34,36)/t20-,21-,28+/m0/s1.

What are the key properties of (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?

(5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 516.62 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-benzyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163070623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).