3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide

C25H22ClN3O3 — CID 46507617

About 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide

3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide (PubChem CID 46507617) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
• PubChem CID: 46507617
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide
• SMILES: Cc1cccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)c1
• InChI: InChI=1S/C25H22ClN3O3/c1-15-5-3-7-18(11-15)27-23(30)16-6-4-8-19(12-16)29-24(31)28-21-14-25(29,2)32-22-10-9-17(26)13-20(21)22/h3-13,21H,14H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: UGALIDBHGNMWAI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide?

The IUPAC name of 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide (CID 46507617) is 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide.

What is the SMILES notation for 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide?

The canonical SMILES for 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide is Cc1cccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)c1.

What is the InChIKey of 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide?

The InChIKey is UGALIDBHGNMWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-15-5-3-7-18(11-15)27-23(30)16-6-4-8-19(12-16)29-24(31)28-21-14-25(29,2)32-22-10-9-17(26)13-20(21)22/h3-13,21H,14H2,1-2H3,(H,27,30)(H,28,31).

What are the key properties of 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide?

3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide has a molecular weight of 447.92 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 46507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).