N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide

C27H35N3O6 — CID 54634902

About N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide

N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide (PubChem CID 54634902) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide
• PubChem CID: 54634902
• Molecular Formula: C27H35N3O6
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.25
• IUPAC Name: N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O
• InChI: InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-13-21(28-25(31)17-34-4)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1
• InChIKey: FEXKEGJTJVQMKV-GLDPYIMESA-N
• XLogP: 2.92
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide?

The IUPAC name of N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide (CID 54634902) is N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide.

What is the SMILES notation for N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide?

The canonical SMILES for N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide is COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)c1ccccc1)C[C@H](C)[C@@H](OC)CN(C)C2=O.

What is the InChIKey of N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide?

The InChIKey is FEXKEGJTJVQMKV-GLDPYIMESA-N. The full InChI is InChI=1S/C27H35N3O6/c1-18-14-30(26(32)20-9-7-6-8-10-20)19(2)16-36-23-13-21(28-25(31)17-34-4)11-12-22(23)27(33)29(3)15-24(18)35-5/h6-13,18-19,24H,14-17H2,1-5H3,(H,28,31)/t18-,19+,24-/m0/s1.

What are the key properties of N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide?

N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide has a molecular weight of 497.59 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide is sourced from PubChem (CID 54634902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).