[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid

C50H61F4N5O11S — CID 118415572

IUPAC[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5CCCOC5)C(=O)N4[C@H]3C(F)(F)F)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C50H61F4N5O11S/c1-28(2)69-35-14-12-31(13-15-35)38-23-32-22-36(67-5)16-17-37(32)44(55-38)70-40-24-39-43(60)56-49(46(62)57-71(65,66)48(27-51)18-19-48)25-33(49)10-7-6-9-29(3)21-30(4)41(45(61)59(39)42(40)50(52,53)54)58(47(63)64)34-11-8-20-68-26-34/h7,10,12-17,22-23,28-30,33-34,39-42H,6,8-9,11,18-21,24-27H2,1-5H3,(H,56,60)(H,57,62)(H,63,64)/b10-7-/t29-,30-,33-,34?,39+,40-,41+,42-,49-/m1/s1
InChIKeyHLMGZOKIQSZEAU-JUSOGJQXSA-N
MW1016.12 g/mol
LogP7.34
Rot. Bonds12

About [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid (PubChem CID 118415572) has the molecular formula C50H61F4N5O11S and a molecular weight of 1016.12 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid
PubChem CID118415572
Molecular FormulaC50H61F4N5O11S
Molecular Weight1016.12 g/mol
Exact Mass1015.40
IUPAC Name[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5CCCOC5)C(=O)N4[C@H]3C(F)(F)F)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C50H61F4N5O11S/c1-28(2)69-35-14-12-31(13-15-35)38-23-32-22-36(67-5)16-17-37(32)44(55-38)70-40-24-39-43(60)56-49(46(62)57-71(65,66)48(27-51)18-19-48)25-33(49)10-7-6-9-29(3)21-30(4)41(45(61)59(39)42(40)50(52,53)54)58(47(63)64)34-11-8-20-68-26-34/h7,10,12-17,22-23,28-30,33-34,39-42H,6,8-9,11,18-21,24-27H2,1-5H3,(H,56,60)(H,57,62)(H,63,64)/b10-7-/t29-,30-,33-,34?,39+,40-,41+,42-,49-/m1/s1
InChIKeyHLMGZOKIQSZEAU-JUSOGJQXSA-N
XLogP7.34
TPSA203.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.12
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid 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

[(3R)-3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430107
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614466
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3-chloro-6-methoxyisoquinolin-1-yl)oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122613984
(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-3-(5-propan-2-yloxy-2-pyridinyl)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]carbamic acid
CID 118415943
tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-[ethyl(methyl)amino]-6-methoxyisoquinolin-1-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 122614077
(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-18-(3-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416537
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 118416144
(1S,4R,6R,7Z,11S,13R,18R)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-N-[1-(fluoromethyl)cyclopropyl]sulfonyl-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 173487219
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 89182299
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7E,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 122614475
tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[2-(dimethylamino)-7-methoxyquinazolin-4-yl]oxy-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 122614188
[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[3-(3-chloro-4-methoxyphenyl)-6-methoxyisoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 122614232

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid?
The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid (CID 118415572) is [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid.
What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid?
The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(CF)CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C5CCCOC5)C(=O)N4[C@H]3C(F)(F)F)nc(-c3ccc(OC(C)C)cc3)cc2c1.
What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid?
The InChIKey is HLMGZOKIQSZEAU-JUSOGJQXSA-N. The full InChI is InChI=1S/C50H61F4N5O11S/c1-28(2)69-35-14-12-31(13-15-35)38-23-32-22-36(67-5)16-17-37(32)44(55-38)70-40-24-39-43(60)56-49(46(62)57-71(65,66)48(27-51)18-19-48)25-33(49)10-7-6-9-29(3)21-30(4)41(45(61)59(39)42(40)50(52,53)54)58(47(63)64)34-11-8-20-68-26-34/h7,10,12-17,22-23,28-30,33-34,39-42H,6,8-9,11,18-21,24-27H2,1-5H3,(H,56,60)(H,57,62)(H,63,64)/b10-7-/t29-,30-,33-,34?,39+,40-,41+,42-,49-/m1/s1.
What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid?
[(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid has a molecular weight of 1016.12 g/mol, XLogP of 7.34, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,11R,13R,14S,17R,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-[6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-17-(trifluoromethyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(oxan-3-yl)carbamic acid is sourced from PubChem (CID 118415572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).