3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C28H28ClN3O5 — CID 98188749

About 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 98188749) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• PubChem CID: 98188749
• Molecular Formula: C28H28ClN3O5
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.17
• IUPAC Name: 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)cc1OC
• InChI: InChI=1S/C28H28ClN3O5/c1-28-16-22(21-15-19(29)8-10-23(21)37-28)31-27(34)32(28)20-6-4-5-18(14-20)26(33)30-12-11-17-7-9-24(35-2)25(13-17)36-3/h4-10,13-15,22H,11-12,16H2,1-3H3,(H,30,33)(H,31,34)/t22-,28+/m0/s1
• InChIKey: SCVWCCDSHHYMQL-RBISFHTESA-N
• XLogP: 5.10
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The IUPAC name of 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 98188749) is 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The canonical SMILES for 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Cl)cc34)c2)cc1OC.

What is the InChIKey of 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The InChIKey is SCVWCCDSHHYMQL-RBISFHTESA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-28-16-22(21-15-19(29)8-10-23(21)37-28)31-27(34)32(28)20-6-4-5-18(14-20)26(33)30-12-11-17-7-9-24(35-2)25(13-17)36-3/h4-10,13-15,22H,11-12,16H2,1-3H3,(H,30,33)(H,31,34)/t22-,28+/m0/s1.

What are the key properties of 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 522.00 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,9R)-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-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 98188749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).