2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide

C36H30F6N6O4S — CID 142466307

About 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide

2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide (PubChem CID 142466307) has the molecular formula C36H30F6N6O4S and a molecular weight of 756.73 g/mol. Its IUPAC name is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide
• PubChem CID: 142466307
• Molecular Formula: C36H30F6N6O4S
• Molecular Weight: 756.73 g/mol
• Exact Mass: 756.20
• IUPAC Name: 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide
• SMILES: O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C36H30F6N6O4S/c37-21-13-19(14-22(38)16-21)15-28(43-29(49)18-48-34-30(33(46-48)35(39)40)24-17-25(24)36(34,41)42)32-31(44-26-3-1-2-4-27(26)45-32)20-5-7-23(8-6-20)53(50,51)47-9-11-52-12-10-47/h1-8,13-14,16,24-25,28,35H,9-12,15,17-18H2,(H,43,49)/t24?,25-,28+/m1/s1
• InChIKey: LXJINARKOCMHPV-AADUVVEUSA-N
• XLogP: 6.04
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide?

The IUPAC name of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide (CID 142466307) is 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide.

What is the SMILES notation for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide?

The canonical SMILES for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide is O=C(Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2ccccc2nc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide?

The InChIKey is LXJINARKOCMHPV-AADUVVEUSA-N. The full InChI is InChI=1S/C36H30F6N6O4S/c37-21-13-19(14-22(38)16-21)15-28(43-29(49)18-48-34-30(33(46-48)35(39)40)24-17-25(24)36(34,41)42)32-31(44-26-3-1-2-4-27(26)45-32)20-5-7-23(8-6-20)53(50,51)47-9-11-52-12-10-47/h1-8,13-14,16,24-25,28,35H,9-12,15,17-18H2,(H,43,49)/t24?,25-,28+/m1/s1.

What are the key properties of 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide?

2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide has a molecular weight of 756.73 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-morpholin-4-ylsulfonylphenyl)quinoxalin-2-yl]ethyl]acetamide is sourced from PubChem (CID 142466307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).