ethyl 4-[[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)benzoyl]amino]benzoate

C27H24ClN3O5 — CID 46507604

About ethyl 4-[[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)benzoyl]amino]benzoate

ethyl 4-[[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)benzoyl]amino]benzoate (PubChem CID 46507604) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is ethyl 4-[[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)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[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)benzoyl]amino]benzoate
• PubChem CID: 46507604
• Molecular Formula: C27H24ClN3O5
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.14
• IUPAC Name: ethyl 4-[[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)benzoyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)cc1
• InChI: InChI=1S/C27H24ClN3O5/c1-3-35-25(33)16-7-10-19(11-8-16)29-24(32)17-5-4-6-20(13-17)31-26(34)30-22-15-27(31,2)36-23-12-9-18(28)14-21(22)23/h4-14,22H,3,15H2,1-2H3,(H,29,32)(H,30,34)
• InChIKey: WFRCXTPCNSVBPN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[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)benzoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[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)benzoyl]amino]benzoate (CID 46507604) is ethyl 4-[[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)benzoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[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)benzoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[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)benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)NC4CC3(C)Oc3ccc(Cl)cc34)c2)cc1.

What is the InChIKey of ethyl 4-[[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)benzoyl]amino]benzoate?

The InChIKey is WFRCXTPCNSVBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-3-35-25(33)16-7-10-19(11-8-16)29-24(32)17-5-4-6-20(13-17)31-26(34)30-22-15-27(31,2)36-23-12-9-18(28)14-21(22)23/h4-14,22H,3,15H2,1-2H3,(H,29,32)(H,30,34).

What are the key properties of ethyl 4-[[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)benzoyl]amino]benzoate?

ethyl 4-[[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)benzoyl]amino]benzoate has a molecular weight of 505.96 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[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)benzoyl]amino]benzoate is sourced from PubChem (CID 46507604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).