N-[(4S,7R,8S)-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]cyclohexanecarboxamide

C31H41N3O5 — CID 54635523

About N-[(4S,7R,8S)-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]cyclohexanecarboxamide

N-[(4S,7R,8S)-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]cyclohexanecarboxamide (PubChem CID 54635523) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[(4S,7R,8S)-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]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8S)-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]cyclohexanecarboxamide
• PubChem CID: 54635523
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: N-[(4S,7R,8S)-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]cyclohexanecarboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C
• InChI: InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-17-25(32-29(35)23-11-7-5-8-12-23)15-16-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m1/s1
• InChIKey: RAHZBASTSBOCJS-RZIGYZOXSA-N
• XLogP: 4.85
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8S)-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]cyclohexanecarboxamide?

The IUPAC name of N-[(4S,7R,8S)-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]cyclohexanecarboxamide (CID 54635523) is N-[(4S,7R,8S)-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]cyclohexanecarboxamide.

What is the SMILES notation for N-[(4S,7R,8S)-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]cyclohexanecarboxamide?

The canonical SMILES for N-[(4S,7R,8S)-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]cyclohexanecarboxamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCCCC3)cc2OC[C@H](C)N(C(=O)c2ccccc2)C[C@H]1C.

What is the InChIKey of N-[(4S,7R,8S)-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]cyclohexanecarboxamide?

The InChIKey is RAHZBASTSBOCJS-RZIGYZOXSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-21-18-34(30(36)24-13-9-6-10-14-24)22(2)20-39-27-17-25(32-29(35)23-11-7-5-8-12-23)15-16-26(27)31(37)33(3)19-28(21)38-4/h6,9-10,13-17,21-23,28H,5,7-8,11-12,18-20H2,1-4H3,(H,32,35)/t21-,22+,28-/m1/s1.

What are the key properties of N-[(4S,7R,8S)-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]cyclohexanecarboxamide?

N-[(4S,7R,8S)-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]cyclohexanecarboxamide has a molecular weight of 535.69 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8S)-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]cyclohexanecarboxamide is sourced from PubChem (CID 54635523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).