11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide

C30H34ClN3O3 — CID 110067551

About 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide

11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (PubChem CID 110067551) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

Molecular Properties

• Compound Name: 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• PubChem CID: 110067551
• Molecular Formula: C30H34ClN3O3
• Molecular Weight: 520.07 g/mol
• Exact Mass: 519.23
• IUPAC Name: 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• SMILES: O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccc3Cl)cc2OCCCCCN1
• InChI: InChI=1S/C30H34ClN3O3/c31-27-12-6-5-11-24(27)15-17-33-30(36)25-13-14-26-21-34(20-23-9-3-1-4-10-23)22-29(35)32-16-7-2-8-18-37-28(26)19-25/h1,3-6,9-14,19H,2,7-8,15-18,20-22H2,(H,32,35)(H,33,36)
• InChIKey: KIBIYKBSCRCDHP-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The IUPAC name of 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (CID 110067551) is 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

What is the SMILES notation for 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The canonical SMILES for 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccc3Cl)cc2OCCCCCN1.

What is the InChIKey of 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

The InChIKey is KIBIYKBSCRCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c31-27-12-6-5-11-24(27)15-17-33-30(36)25-13-14-26-21-34(20-23-9-3-1-4-10-23)22-29(35)32-16-7-2-8-18-37-28(26)19-25/h1,3-6,9-14,19H,2,7-8,15-18,20-22H2,(H,32,35)(H,33,36).

What are the key properties of 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide?

11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide has a molecular weight of 520.07 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-N-[2-(2-chlorophenyl)ethyl]-9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is sourced from PubChem (CID 110067551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).