(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H49F6N5O10S — CID 147538720

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 147538720) has the molecular formula C40H49F6N5O10S and a molecular weight of 905.91 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 147538720
• Molecular Formula: C40H49F6N5O10S
• Molecular Weight: 905.91 g/mol
• Exact Mass: 905.31
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(C(F)F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F
• InChI: InChI=1S/C40H49F6N5O10S/c1-20-9-7-8-10-22-17-39(22,35(54)50-62(56,57)38(11-12-38)34(42)43)49-31(52)27-14-23(60-32-25-15-26(41)28(58-5)16-24(25)29(59-6)18-47-32)19-51(27)33(53)30(21(2)13-20)48-36(55)61-37(3,4)40(44,45)46/h8,10,15-16,18,20-23,27,30,34H,7,9,11-14,17,19H2,1-6H3,(H,48,55)(H,49,52)(H,50,54)/b10-8-/t20-,21-,22-,23-,27+,30+,39?/m1/s1
• InChIKey: FOMAQZKSXYCWFX-KUPHETCCSA-N
• XLogP: 5.31
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.91
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 147538720) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cc2c(OC)cnc(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)NS(=O)(=O)C6(C(F)F)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)c2cc1F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FOMAQZKSXYCWFX-KUPHETCCSA-N. The full InChI is InChI=1S/C40H49F6N5O10S/c1-20-9-7-8-10-22-17-39(22,35(54)50-62(56,57)38(11-12-38)34(42)43)49-31(52)27-14-23(60-32-25-15-26(41)28(58-5)16-24(25)29(59-6)18-47-32)19-51(27)33(53)30(21(2)13-20)48-36(55)61-37(3,4)40(44,45)46/h8,10,15-16,18,20-23,27,30,34H,7,9,11-14,17,19H2,1-6H3,(H,48,55)(H,49,52)(H,50,54)/b10-8-/t20-,21-,22-,23-,27+,30+,39?/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 905.91 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,6S,7Z,11R,13R,14S,18R)-4-[[1-(difluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-fluoro-4,6-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 147538720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).