(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium

C21H24N3O5Re- — CID 161432776

About (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium

(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium (PubChem CID 161432776) has the molecular formula C21H24N3O5Re- and a molecular weight of 584.65 g/mol. Its IUPAC name is (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium.

Molecular Properties

• Compound Name: (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
• PubChem CID: 161432776
• Molecular Formula: C21H24N3O5Re-
• Molecular Weight: 584.65 g/mol
• Exact Mass: 585.13
• IUPAC Name: (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium
• SMILES: COc1c2n(cc(C(=O)NCc3ccccc3)c1=O)C[C@H]1OC[C@H](C)N1C2=O.[CH3-].[Re]
• InChI: InChI=1S/C20H21N3O5.CH3.Re/c1-12-11-28-15-10-22-9-14(19(25)21-8-13-6-4-3-5-7-13)17(24)18(27-2)16(22)20(26)23(12)15;;/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,21,25);1H3;/q;-1;/t12-,15+;;/m0../s1
• InChIKey: UHBITQFXJCJRDJ-XQFYMRMDSA-N
• XLogP: 1.44
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium?

The IUPAC name of (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium (CID 161432776) is (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium.

What is the SMILES notation for (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium?

The canonical SMILES for (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium is COc1c2n(cc(C(=O)NCc3ccccc3)c1=O)C[C@H]1OC[C@H](C)N1C2=O.[CH3-].[Re].

What is the InChIKey of (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium?

The InChIKey is UHBITQFXJCJRDJ-XQFYMRMDSA-N. The full InChI is InChI=1S/C20H21N3O5.CH3.Re/c1-12-11-28-15-10-22-9-14(19(25)21-8-13-6-4-3-5-7-13)17(24)18(27-2)16(22)20(26)23(12)15;;/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,21,25);1H3;/q;-1;/t12-,15+;;/m0../s1.

What are the key properties of (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium?

(3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium has a molecular weight of 584.65 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-N-benzyl-10-methoxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide;carbanide;rhenium is sourced from PubChem (CID 161432776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).