[(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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

C38H47F4N5O9S — CID 71005462

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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 71005462) has the molecular formula C38H47F4N5O9S and a molecular weight of 825.88 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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: 71005462
• Molecular Formula: C38H47F4N5O9S
• Molecular Weight: 825.88 g/mol
• Exact Mass: 825.30
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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: COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc12
• InChI: InChI=1S/C38H47F4N5O9S/c1-20-8-6-7-9-23-18-37(23,34(50)46-57(52,53)36(4)11-12-36)45-31(48)28-17-25(56-32-27-15-24(39)16-29(54-5)26(27)10-13-43-32)19-47(28)33(49)30(21(2)14-20)44-35(51)55-22(3)38(40,41)42/h7,9-10,13,15-16,20-23,25,28,30H,6,8,11-12,14,17-19H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t20-,21+,22+,23+,25+,28-,30-,37+/m0/s1
• InChIKey: HYLRMCJVZXSYOC-GEOPONHFSA-N
• XLogP: 4.66
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	825.88
LogP ≤ 5	4.66
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-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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 71005462) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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 COc1cc(F)cc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](NC(=O)O[C@H](C)C(F)(F)F)C(=O)N4C3)nccc12.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(7-fluoro-5-methoxyisoquinolin-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 HYLRMCJVZXSYOC-GEOPONHFSA-N. The full InChI is InChI=1S/C38H47F4N5O9S/c1-20-8-6-7-9-23-18-37(23,34(50)46-57(52,53)36(4)11-12-36)45-31(48)28-17-25(56-32-27-15-24(39)16-29(54-5)26(27)10-13-43-32)19-47(28)33(49)30(21(2)14-20)44-35(51)55-22(3)38(40,41)42/h7,9-10,13,15-16,20-23,25,28,30H,6,8,11-12,14,17-19H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b9-7-/t20-,21+,22+,23+,25+,28-,30-,37+/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-(7-fluoro-5-methoxyisoquinolin-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-(7-fluoro-5-methoxyisoquinolin-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 825.88 g/mol, XLogP of 4.66, 8 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-(7-fluoro-5-methoxyisoquinolin-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 71005462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).