N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

C26H25N3O4 — CID 20851812

About N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide

N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (PubChem CID 20851812) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
• PubChem CID: 20851812
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide
• SMILES: COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C26H25N3O4/c1-26-15-21(20-12-7-13-22(32-2)23(20)33-26)28-25(31)29(26)19-11-6-10-18(14-19)24(30)27-16-17-8-4-3-5-9-17/h3-14,21H,15-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: YONRGEBLUHZDLB-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The IUPAC name of N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide (CID 20851812) is N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide.

What is the SMILES notation for N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The canonical SMILES for N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)NCc2ccccc2)c1.

What is the InChIKey of N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

The InChIKey is YONRGEBLUHZDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26-15-21(20-12-7-13-22(32-2)23(20)33-26)28-25(31)29(26)19-11-6-10-18(14-19)24(30)27-16-17-8-4-3-5-9-17/h3-14,21H,15-16H2,1-2H3,(H,27,30)(H,28,31).

What are the key properties of N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide?

N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide has a molecular weight of 443.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-(6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)benzamide is sourced from PubChem (CID 20851812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).