N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide

C36H35F4N7O8S — CID 123997244

About N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 123997244) has the molecular formula C36H35F4N7O8S and a molecular weight of 801.78 g/mol. Its IUPAC name is N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 123997244
• Molecular Formula: C36H35F4N7O8S
• Molecular Weight: 801.78 g/mol
• Exact Mass: 801.22
• IUPAC Name: N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCCCCC=CC3C#CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1
• InChI: InChI=1S/C36H35F4N7O8S/c1-19-15-27(45-55-19)30(48)42-25-8-6-4-2-3-5-7-20-13-14-35(20,34(51)46-56(52,53)23-10-11-23)44-31(49)28-17-22(18-47(28)33(25)50)54-32-29(36(38,39)40)41-24-12-9-21(37)16-26(24)43-32/h5,7,9,12,15-16,20,22-23,25,28H,2-4,6,8,10-11,17-18H2,1H3,(H,42,48)(H,44,49)(H,46,51)
• InChIKey: PMBODYZXWLSNLU-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 202.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.78
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 123997244) is N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC2CCCCCC=CC3C#CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5cc(F)ccc5nc4C(F)(F)F)CN3C2=O)no1.

What is the InChIKey of N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is PMBODYZXWLSNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F4N7O8S/c1-19-15-27(45-55-19)30(48)42-25-8-6-4-2-3-5-7-20-13-14-35(20,34(51)46-56(52,53)23-10-11-23)44-31(49)28-17-22(18-47(28)33(25)50)54-32-29(36(38,39)40)41-24-12-9-21(37)16-26(24)43-32/h5,7,9,12,15-16,20,22-23,25,28H,2-4,6,8,10-11,17-18H2,1H3,(H,42,48)(H,44,49)(H,46,51).

What are the key properties of N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 801.78 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(cyclopropylsulfonylcarbamoyl)-19-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-en-5-yn-15-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 123997244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).