2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide

C30H27N3O4S — CID 4874138

About 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide

2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide (PubChem CID 4874138) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide
• PubChem CID: 4874138
• Molecular Formula: C30H27N3O4S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide
• SMILES: CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2cccc3ccccc23)CO1
• InChI: InChI=1S/C30H27N3O4S/c1-30(2)15-22-24(18-37-30)38-28-26(22)27(35)32(16-19-9-4-3-5-10-19)29(36)33(28)17-25(34)31-23-14-8-12-20-11-6-7-13-21(20)23/h3-14H,15-18H2,1-2H3,(H,31,34)
• InChIKey: OLJQJCGSUIFRAM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide (CID 4874138) is 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide is CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)Nc2cccc3ccccc23)CO1.

What is the InChIKey of 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide?

The InChIKey is OLJQJCGSUIFRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S/c1-30(2)15-22-24(18-37-30)38-28-26(22)27(35)32(16-19-9-4-3-5-10-19)29(36)33(28)17-25(34)31-23-14-8-12-20-11-6-7-13-21(20)23/h3-14H,15-18H2,1-2H3,(H,31,34).

What are the key properties of 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide?

2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide has a molecular weight of 525.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 4874138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).