[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H48F5N5O9S — CID 89182285

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89182285) has the molecular formula C39H48F5N5O9S and a molecular weight of 857.90 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 89182285
• Molecular Formula: C39H48F5N5O9S
• Molecular Weight: 857.90 g/mol
• Exact Mass: 857.31
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OCC(F)F)c4ccccc34)CN2C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)[C@H](C)C1
• InChI: InChI=1S/C39H48F5N5O9S/c1-21-9-5-6-10-24-17-38(24,35(52)48-59(54,55)37(4)13-14-37)47-32(50)28-16-25(58-33-27-12-8-7-11-26(27)29(18-45-33)56-20-30(40)41)19-49(28)34(51)31(22(2)15-21)46-36(53)57-23(3)39(42,43)44/h6-8,10-12,18,21-25,28,30-31H,5,9,13-17,19-20H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b10-6-/t21-,22+,23+,24+,25+,28-,31-,38+/m0/s1
• InChIKey: GBUIFKZXEGWBEE-RVSIEEBLSA-N
• XLogP: 5.16
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.90
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89182285) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OCC(F)F)c4ccccc34)CN2C(=O)[C@@H](NC(=O)O[C@H](C)C(F)(F)F)[C@H](C)C1.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is GBUIFKZXEGWBEE-RVSIEEBLSA-N. The full InChI is InChI=1S/C39H48F5N5O9S/c1-21-9-5-6-10-24-17-38(24,35(52)48-59(54,55)37(4)13-14-37)47-32(50)28-16-25(58-33-27-12-8-7-11-26(27)29(18-45-33)56-20-30(40)41)19-49(28)34(51)31(22(2)15-21)46-36(53)57-23(3)39(42,43)44/h6-8,10-12,18,21-25,28,30-31H,5,9,13-17,19-20H2,1-4H3,(H,46,53)(H,47,50)(H,48,52)/b10-6-/t21-,22+,23+,24+,25+,28-,31-,38+/m0/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 857.90 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[4-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89182285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).