N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

C37H42F3N7O8S — CID 77260351

About N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 77260351) has the molecular formula C37H42F3N7O8S and a molecular weight of 801.84 g/mol. Its IUPAC name is N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 77260351
• Molecular Formula: C37H42F3N7O8S
• Molecular Weight: 801.84 g/mol
• Exact Mass: 801.28
• IUPAC Name: N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)C3CC(Oc4nc5cc(F)ccc5nc4C(C)(F)F)CN3C2=O)no1
• InChI: InChI=1S/C37H42F3N7O8S/c1-20-15-27(45-55-20)30(48)42-25-10-8-6-4-5-7-9-21-18-37(21,34(51)46-56(52,53)35(2)13-14-35)44-31(49)28-17-23(19-47(28)33(25)50)54-32-29(36(3,39)40)41-24-12-11-22(38)16-26(24)43-32/h7,9,11-12,15-16,21,23,25,28H,4-6,8,10,13-14,17-19H2,1-3H3,(H,42,48)(H,44,49)(H,46,51)
• InChIKey: ALPXGWBUKSMAFR-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	3.72
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 N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 77260351) is N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)C3CC(Oc4nc5cc(F)ccc5nc4C(C)(F)F)CN3C2=O)no1.

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

The InChIKey is ALPXGWBUKSMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N7O8S/c1-20-15-27(45-55-20)30(48)42-25-10-8-6-4-5-7-9-21-18-37(21,34(51)46-56(52,53)35(2)13-14-35)44-31(49)28-17-23(19-47(28)33(25)50)54-32-29(36(3,39)40)41-24-12-11-22(38)16-26(24)43-32/h7,9,11-12,15-16,21,23,25,28H,4-6,8,10,13-14,17-19H2,1-3H3,(H,42,48)(H,44,49)(H,46,51).

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

N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 801.84 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 77260351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).