(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H53F2N5O9S — CID 75203358

About (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 75203358) has the molecular formula C40H53F2N5O9S and a molecular weight of 820.97 g/mol. Its IUPAC name is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 75203358
• Molecular Formula: C40H53F2N5O9S
• Molecular Weight: 820.97 g/mol
• Exact Mass: 820.37
• IUPAC Name: (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N2C[C@H](Oc4ncc(OC)c5ccccc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C40H53F2N5O9S/c1-7-24-18-23(2)12-8-9-13-25-20-40(25,36(50)46-57(52,53)39(5)16-17-39)45-32(48)29-19-26(55-33-28-15-11-10-14-27(28)30(54-6)21-43-33)22-47(29)34(49)31(24)44-37(51)56-38(3,4)35(41)42/h9-11,13-15,21,23-26,29,31,35H,7-8,12,16-20,22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b13-9-/t23-,24+,25+,26+,29-,31-,40+/m0/s1/i5D3
• InChIKey: WAFRAIKVKFYXAQ-LUYOFWHTSA-N
• XLogP: 5.01
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.97
LogP ≤ 5	5.01
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 (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 75203358) is (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

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

The canonical SMILES for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is [2H]C([2H])([2H])C1(S(=O)(=O)NC(=O)[C@@]23C[C@H]2/C=C\CC[C@H](C)C[C@@H](CC)[C@H](NC(=O)OC(C)(C)C(F)F)C(=O)N2C[C@H](Oc4ncc(OC)c5ccccc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is WAFRAIKVKFYXAQ-LUYOFWHTSA-N. The full InChI is InChI=1S/C40H53F2N5O9S/c1-7-24-18-23(2)12-8-9-13-25-20-40(25,36(50)46-57(52,53)39(5)16-17-39)45-32(48)29-19-26(55-33-28-15-11-10-14-27(28)30(54-6)21-43-33)22-47(29)34(49)31(24)44-37(51)56-38(3,4)35(41)42/h9-11,13-15,21,23-26,29,31,35H,7-8,12,16-20,22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)/b13-9-/t23-,24+,25+,26+,29-,31-,40+/m0/s1/i5D3.

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

(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 820.97 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-2,15-dioxo-4-[[1-(trideuteriomethyl)cyclopropyl]sulfonylcarbamoyl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 75203358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).