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

C30H35N3O3 — CID 110067549

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

11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (PubChem CID 110067549) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

Molecular Properties

• Compound Name: 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• PubChem CID: 110067549
• Molecular Formula: C30H35N3O3
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.27
• IUPAC Name: 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide
• SMILES: O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccc3)cc2OCCCCCN1
• InChI: InChI=1S/C30H35N3O3/c34-29-23-33(21-25-12-6-2-7-13-25)22-27-15-14-26(20-28(27)36-19-9-3-8-17-31-29)30(35)32-18-16-24-10-4-1-5-11-24/h1-2,4-7,10-15,20H,3,8-9,16-19,21-23H2,(H,31,34)(H,32,35)
• InChIKey: STKMMDMSYAREOV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide (CID 110067549) is 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide.

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

The canonical SMILES for 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccc3)cc2OCCCCCN1.

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

The InChIKey is STKMMDMSYAREOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-29-23-33(21-25-12-6-2-7-13-25)22-27-15-14-26(20-28(27)36-19-9-3-8-17-31-29)30(35)32-18-16-24-10-4-1-5-11-24/h1-2,4-7,10-15,20H,3,8-9,16-19,21-23H2,(H,31,34)(H,32,35).

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

11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-9-oxo-N-(2-phenylethyl)-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxamide is sourced from PubChem (CID 110067549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).