5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

C39H46FN7O8S — CID 67289196

About 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (PubChem CID 67289196) has the molecular formula C39H46FN7O8S and a molecular weight of 791.90 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 67289196
• Molecular Formula: C39H46FN7O8S
• Molecular Weight: 791.90 g/mol
• Exact Mass: 791.31
• IUPAC Name: 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cc(C4CC4)on3)C(=O)N2C1
• InChI: InChI=1S/C39H46FN7O8S/c1-3-26-35(43-32-25(40)11-9-13-27(32)41-26)54-24-18-30-34(49)44-39(37(51)46-56(52,53)38(2)16-17-38)20-23(39)10-7-5-4-6-8-12-28(36(50)47(30)21-24)42-33(48)29-19-31(55-45-29)22-14-15-22/h7,9-11,13,19,22-24,28,30H,3-6,8,12,14-18,20-21H2,1-2H3,(H,42,48)(H,44,49)(H,46,51)/b10-7-/t23-,24-,28+,30+,39-/m1/s1
• InChIKey: RKURGBUJNSKHNW-GDNZMTKMSA-N
• XLogP: 3.74
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.90
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (CID 67289196) is 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is CCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cc(C4CC4)on3)C(=O)N2C1.

What is the InChIKey of 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is RKURGBUJNSKHNW-GDNZMTKMSA-N. The full InChI is InChI=1S/C39H46FN7O8S/c1-3-26-35(43-32-25(40)11-9-13-27(32)41-26)54-24-18-30-34(49)44-39(37(51)46-56(52,53)38(2)16-17-38)20-23(39)10-7-5-4-6-8-12-28(36(50)47(30)21-24)42-33(48)29-19-31(55-45-29)22-14-15-22/h7,9-11,13,19,22-24,28,30H,3-6,8,12,14-18,20-21H2,1-2H3,(H,42,48)(H,44,49)(H,46,51)/b10-7-/t23-,24-,28+,30+,39-/m1/s1.

What are the key properties of 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?

5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 791.90 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67289196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).