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

C31H33F2N3O5 — CID 54634757

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

4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide (PubChem CID 54634757) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
• PubChem CID: 54634757
• Molecular Formula: C31H33F2N3O5
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C31H33F2N3O5/c1-19-16-36(30(38)22-7-11-24(33)12-8-22)20(2)18-41-27-15-25(34-29(37)21-5-9-23(32)10-6-21)13-14-26(27)31(39)35(3)17-28(19)40-4/h5-15,19-20,28H,16-18H2,1-4H3,(H,34,37)/t19-,20-,28-/m1/s1
• InChIKey: JMRLBNIXEXNYJG-NCXSOUSFSA-N
• XLogP: 4.86
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide (CID 54634757) is 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide.

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

The canonical SMILES for 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide is CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2OC[C@@H](C)N(C(=O)c2ccc(F)cc2)C[C@H]1C.

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

The InChIKey is JMRLBNIXEXNYJG-NCXSOUSFSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-19-16-36(30(38)22-7-11-24(33)12-8-22)20(2)18-41-27-15-25(34-29(37)21-5-9-23(32)10-6-21)13-14-26(27)31(39)35(3)17-28(19)40-4/h5-15,19-20,28H,16-18H2,1-4H3,(H,34,37)/t19-,20-,28-/m1/s1.

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

4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide has a molecular weight of 565.62 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(4R,7R,8S)-5-(4-fluorobenzoyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide is sourced from PubChem (CID 54634757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).