(4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C37H47F3N4O7S — CID 157299596

About (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 157299596) has the molecular formula C37H47F3N4O7S and a molecular weight of 748.87 g/mol. Its IUPAC name is (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 157299596
• Molecular Formula: C37H47F3N4O7S
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.31
• IUPAC Name: (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2ncc(O[C@@H]3CC4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CCC(F)F)C(=O)N4C3)nc2c1
• InChI: InChI=1S/C37H47F3N4O7S/c1-22-6-4-5-7-24-17-37(24,35(47)43-52(48,49)36(21-38)12-13-36)18-31(45)30-16-26(20-44(30)34(46)27(23(2)14-22)9-11-32(39)40)51-33-19-41-28-10-8-25(50-3)15-29(28)42-33/h5,7-8,10,15,19,22-24,26-27,30,32H,4,6,9,11-14,16-18,20-21H2,1-3H3,(H,43,47)/b7-5-/t22-,23-,24-,26-,27+,30?,37-/m1/s1
• InChIKey: VEZACRRAWKZIHO-QHRHGIEFSA-N
• XLogP: 5.57
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 157299596) is (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2ncc(O[C@@H]3CC4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CCC(F)F)C(=O)N4C3)nc2c1.

What is the InChIKey of (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is VEZACRRAWKZIHO-QHRHGIEFSA-N. The full InChI is InChI=1S/C37H47F3N4O7S/c1-22-6-4-5-7-24-17-37(24,35(47)43-52(48,49)36(21-38)12-13-36)18-31(45)30-16-26(20-44(30)34(46)27(23(2)14-22)9-11-32(39)40)51-33-19-41-28-10-8-25(50-3)15-29(28)42-33/h5,7-8,10,15,19,22-24,26-27,30,32H,4,6,9,11-14,16-18,20-21H2,1-3H3,(H,43,47)/b7-5-/t22-,23-,24-,26-,27+,30?,37-/m1/s1.

What are the key properties of (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 748.87 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,11R,13R,14S,18R)-14-(3,3-difluoropropyl)-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-18-(7-methoxyquinoxalin-2-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 157299596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).