N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

C23H33N3O5 — CID 54637192

About N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide

N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide (PubChem CID 54637192) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
• PubChem CID: 54637192
• Molecular Formula: C23H33N3O5
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.24
• IUPAC Name: N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C
• InChI: InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-9-8-18(24-22(28)17-6-7-17)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15+,21+/m0/s1
• InChIKey: WOSANDNCOYBBEC-PDSXEYIOSA-N
• XLogP: 2.39
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide (CID 54637192) is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(C)=O)C[C@@H]1C.

What is the InChIKey of N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide?

The InChIKey is WOSANDNCOYBBEC-PDSXEYIOSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-14-11-26(16(3)27)15(2)13-31-20-9-8-18(24-22(28)17-6-7-17)10-19(20)23(29)25(4)12-21(14)30-5/h8-10,14-15,17,21H,6-7,11-13H2,1-5H3,(H,24,28)/t14-,15+,21+/m0/s1.

What are the key properties of N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide?

N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide has a molecular weight of 431.53 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54637192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).