(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

C31H39F3N4O6 — CID 54636461

About (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (PubChem CID 54636461) has the molecular formula C31H39F3N4O6 and a molecular weight of 620.67 g/mol. Its IUPAC name is (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

Molecular Properties

• Compound Name: (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• PubChem CID: 54636461
• Molecular Formula: C31H39F3N4O6
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.28
• IUPAC Name: (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1C
• InChI: InChI=1S/C31H39F3N4O6/c1-19-16-38(30(41)36-23-7-5-22(6-8-23)31(32,33)34)20(2)18-44-26-10-9-24(35-28(39)21-11-13-43-14-12-21)15-25(26)29(40)37(3)17-27(19)42-4/h5-10,15,19-21,27H,11-14,16-18H2,1-4H3,(H,35,39)(H,36,41)/t19-,20-,27-/m1/s1
• InChIKey: NIQXLQICFRVWPO-SEXOINJZSA-N
• XLogP: 5.11
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The IUPAC name of (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide (CID 54636461) is (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide.

What is the SMILES notation for (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The canonical SMILES for (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)C3CCOCC3)ccc2OC[C@@H](C)N(C(=O)Nc2ccc(C(F)(F)F)cc2)C[C@H]1C.

What is the InChIKey of (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

The InChIKey is NIQXLQICFRVWPO-SEXOINJZSA-N. The full InChI is InChI=1S/C31H39F3N4O6/c1-19-16-38(30(41)36-23-7-5-22(6-8-23)31(32,33)34)20(2)18-44-26-10-9-24(35-28(39)21-11-13-43-14-12-21)15-25(26)29(40)37(3)17-27(19)42-4/h5-10,15,19-21,27H,11-14,16-18H2,1-4H3,(H,35,39)(H,36,41)/t19-,20-,27-/m1/s1.

What are the key properties of (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide?

(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide has a molecular weight of 620.67 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,8S)-8-methoxy-4,7,10-trimethyl-14-(oxane-4-carbonylamino)-11-oxo-N-[4-(trifluoromethyl)phenyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide is sourced from PubChem (CID 54636461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).