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

C27H35N3O5 — CID 54635019

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

N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (PubChem CID 54635019) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

Molecular Properties

• Compound Name: N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• PubChem CID: 54635019
• Molecular Formula: C27H35N3O5
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.26
• IUPAC Name: N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide
• SMILES: CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C
• InChI: InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-14-21(12-13-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m1/s1
• InChIKey: ISBKLIJQFOQEMX-IECBHUPTSA-N
• XLogP: 3.68
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide (CID 54635019) is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide.

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

The canonical SMILES for N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H]1C.

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

The InChIKey is ISBKLIJQFOQEMX-IECBHUPTSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-6-25(31)30-15-18(2)24(34-5)16-29(4)27(33)22-14-21(12-13-23(22)35-17-19(30)3)28-26(32)20-10-8-7-9-11-20/h7-14,18-19,24H,6,15-17H2,1-5H3,(H,28,32)/t18-,19-,24+/m1/s1.

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

N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide has a molecular weight of 481.59 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-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide is sourced from PubChem (CID 54635019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).