N-[(4S,7R,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]cyclopropanecarboxamide

C28H35N3O5 — CID 54637124

About N-[(4S,7R,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]cyclopropanecarboxamide

N-[(4S,7R,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]cyclopropanecarboxamide (PubChem CID 54637124) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is N-[(4S,7R,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]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(4S,7R,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]cyclopropanecarboxamide
• PubChem CID: 54637124
• Molecular Formula: C28H35N3O5
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.26
• IUPAC Name: N-[(4S,7R,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]cyclopropanecarboxamide
• SMILES: CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C
• InChI: InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-20,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m1/s1
• InChIKey: VLGPUIFRSMSCRA-WYEJZRMESA-N
• XLogP: 3.68
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,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]cyclopropanecarboxamide?

The IUPAC name of N-[(4S,7R,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]cyclopropanecarboxamide (CID 54637124) is N-[(4S,7R,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]cyclopropanecarboxamide.

What is the SMILES notation for N-[(4S,7R,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]cyclopropanecarboxamide?

The canonical SMILES for N-[(4S,7R,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]cyclopropanecarboxamide is CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C.

What is the InChIKey of N-[(4S,7R,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]cyclopropanecarboxamide?

The InChIKey is VLGPUIFRSMSCRA-WYEJZRMESA-N. The full InChI is InChI=1S/C28H35N3O5/c1-18-15-31(27(33)21-8-6-5-7-9-21)19(2)17-36-24-14-22(29-26(32)20-10-11-20)12-13-23(24)28(34)30(3)16-25(18)35-4/h5-9,12-14,18-20,25H,10-11,15-17H2,1-4H3,(H,29,32)/t18-,19+,25+/m1/s1.

What are the key properties of N-[(4S,7R,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]cyclopropanecarboxamide?

N-[(4S,7R,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]cyclopropanecarboxamide has a molecular weight of 493.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,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]cyclopropanecarboxamide is sourced from PubChem (CID 54637124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).