(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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

C41H54F3N5O9S — CID 75202568

IUPAC(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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(C)(F)F)C(=O)N2C[C@H](Oc4nccc5cc(OC)c(F)cc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C41H54F3N5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-41(26,36(52)48-59(54,55)39(5)14-15-39)47-33(50)30-19-27(57-34-28-20-29(42)31(56-7)18-25(28)13-16-45-34)22-49(30)35(51)32(24)46-37(53)58-38(3,4)40(6,43)44/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t23-,24-,26-,27-,30+,32+,41-/m1/s1/i5D3
InChIKeyVIOXLVSIVXYSJJ-BYYGQRGRSA-N
MW852.99 g/mol
LogP5.54
Rot. Bonds11

About (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 75202568) has the molecular formula C41H54F3N5O9S and a molecular weight of 852.99 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 CID75202568
Molecular FormulaC41H54F3N5O9S
Molecular Weight852.99 g/mol
Exact Mass852.38
IUPAC Name(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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(C)(F)F)C(=O)N2C[C@H](Oc4nccc5cc(OC)c(F)cc45)C[C@H]2C(=O)N3)CC1
InChIInChI=1S/C41H54F3N5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-41(26,36(52)48-59(54,55)39(5)14-15-39)47-33(50)30-19-27(57-34-28-20-29(42)31(56-7)18-25(28)13-16-45-34)22-49(30)35(51)32(24)46-37(53)58-38(3,4)40(6,43)44/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t23-,24-,26-,27-,30+,32+,41-/m1/s1/i5D3
InChIKeyVIOXLVSIVXYSJJ-BYYGQRGRSA-N
XLogP5.54
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430260
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-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 75202848
tert-butyl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 75204325
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71005481
(1S,4R,6S,7Z,11R,13R,14S,18R)-14-(2,2-dimethylbut-3-enoylamino)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 163758330
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430315
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89182529
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123586678
(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
(1,1-difluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-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 75203095
tert-butyl N-[(1S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 122614332
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,11R,13R,14S,18R)-18-(4-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123562848

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 75202568) is (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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(C)(F)F)C(=O)N2C[C@H](Oc4nccc5cc(OC)c(F)cc45)C[C@H]2C(=O)N3)CC1.
What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 VIOXLVSIVXYSJJ-BYYGQRGRSA-N. The full InChI is InChI=1S/C41H54F3N5O9S/c1-8-24-17-23(2)11-9-10-12-26-21-41(26,36(52)48-59(54,55)39(5)14-15-39)47-33(50)30-19-27(57-34-28-20-29(42)31(56-7)18-25(28)13-16-45-34)22-49(30)35(51)32(24)46-37(53)58-38(3,4)40(6,43)44/h10,12-13,16,18,20,23-24,26-27,30,32H,8-9,11,14-15,17,19,21-22H2,1-7H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t23-,24-,26-,27-,30+,32+,41-/m1/s1/i5D3.
What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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?
(3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 852.99 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-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 75202568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).