5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione

C23H26N4O5 — CID 3747356

About 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione

5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3747356) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 3747356
• Molecular Formula: C23H26N4O5
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.19
• IUPAC Name: 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C(Cc2ccco2)(CN2CC3CC(C2)c2cccc(=O)n2C3)C1=O
• InChI: InChI=1S/C23H26N4O5/c1-24-20(29)23(10-17-5-4-8-32-17,21(30)25(2)22(24)31)14-26-11-15-9-16(13-26)18-6-3-7-19(28)27(18)12-15/h3-8,15-16H,9-14H2,1-2H3
• InChIKey: DBRDHYQXMNPBRH-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 96.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.48
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	0
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 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione (CID 3747356) is 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(Cc2ccco2)(CN2CC3CC(C2)c2cccc(=O)n2C3)C1=O.

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

The InChIKey is DBRDHYQXMNPBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-24-20(29)23(10-17-5-4-8-32-17,21(30)25(2)22(24)31)14-26-11-15-9-16(13-26)18-6-3-7-19(28)27(18)12-15/h3-8,15-16H,9-14H2,1-2H3.

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

5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 438.48 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(furan-2-ylmethyl)-1,3-dimethyl-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3747356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).