(3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate

C40H49F5N6O9S — CID 126704048

About (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate (PubChem CID 126704048) has the molecular formula C40H49F5N6O9S and a molecular weight of 884.92 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate
• PubChem CID: 126704048
• Molecular Formula: C40H49F5N6O9S
• Molecular Weight: 884.92 g/mol
• Exact Mass: 884.32
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate
• SMILES: CC[C@@H]1O[C@@H]2C=C([C@H]1NC(=O)OC(C)(C)C(C)(F)F)N1C[C@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1/C=C\CC2
• InChI: InChI=1S/C40H49F5N6O9S/c1-7-29-30(48-35(54)60-36(2,3)38(5,41)42)27-17-23(58-29)11-9-8-10-21-19-39(21,34(53)50-61(55,56)37(4)14-15-37)49-32(52)28-18-24(20-51(27)28)59-33-31(40(43,44)45)46-25-13-12-22(57-6)16-26(25)47-33/h8,10,12-13,16-17,21,23-24,28-30H,7,9,11,14-15,18-20H2,1-6H3,(H,48,54)(H,49,52)(H,50,53)/b10-8-/t21-,23+,24-,28+,29+,30-,39-/m1/s1
• InChIKey: JKIOBHPUVVXRMF-LMOYOFPYSA-N
• XLogP: 5.29
• TPSA: 187.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.92
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate (CID 126704048) is (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate is CC[C@@H]1O[C@@H]2C=C([C@H]1NC(=O)OC(C)(C)C(C)(F)F)N1C[C@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1/C=C\CC2.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate?

The InChIKey is JKIOBHPUVVXRMF-LMOYOFPYSA-N. The full InChI is InChI=1S/C40H49F5N6O9S/c1-7-29-30(48-35(54)60-36(2,3)38(5,41)42)27-17-23(58-29)11-9-8-10-21-19-39(21,34(53)50-61(55,56)37(4)14-15-37)49-32(52)28-18-24(20-51(27)28)59-33-31(40(43,44)45)46-25-13-12-22(57-6)16-26(25)47-33/h8,10,12-13,16-17,21,23-24,28-30H,7,9,11,14-15,18-20H2,1-6H3,(H,48,54)(H,49,52)(H,50,53)/b10-8-/t21-,23+,24-,28+,29+,30-,39-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate has a molecular weight of 884.92 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(4R,6S,9R,11S,12Z,16S,18S,19R)-18-ethyl-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-9-[(1-methylcyclopropyl)sulfonylcarbamoyl]-7-oxo-17-oxa-2,8-diazatetracyclo[14.3.1.02,6.09,11]icosa-1(20),12-dien-19-yl]carbamate is sourced from PubChem (CID 126704048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).