[(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

C50H61F4N5O11S — CID 118430107

IUPAC[(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
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](NC(=O)O[C@]5(C(F)(F)F)CCCOC5)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C50H61F4N5O11S/c1-29(2)68-35-13-11-32(12-14-35)39-23-33-22-36(66-5)15-16-38(33)43(55-39)69-37-24-40-42(60)57-49(45(62)58-71(64,65)47(27-51)18-19-47)25-34(49)10-7-6-9-30(3)21-31(4)41(44(61)59(40)26-37)56-46(63)70-48(50(52,53)54)17-8-20-67-28-48/h7,10-16,22-23,29-31,34,37,40-41H,6,8-9,17-21,24-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b10-7-/t30-,31-,34-,37-,40+,41+,48-,49-/m1/s1
InChIKeyHDCXWXJXURVXRQ-QZGFTSKYSA-N
MW1016.12 g/mol
LogP7.09
Rot. Bonds12

About [(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

[(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 (PubChem CID 118430107) has the molecular formula C50H61F4N5O11S and a molecular weight of 1016.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118430107
Molecular FormulaC50H61F4N5O11S
Molecular Weight1016.12 g/mol
Exact Mass1015.40
IUPAC Name[(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
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](NC(=O)O[C@]5(C(F)(F)F)CCCOC5)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1
InChIInChI=1S/C50H61F4N5O11S/c1-29(2)68-35-13-11-32(12-14-35)39-23-33-22-36(66-5)15-16-38(33)43(55-39)69-37-24-40-42(60)57-49(45(62)58-71(64,65)47(27-51)18-19-47)25-34(49)10-7-6-9-30(3)21-31(4)41(44(61)59(40)26-37)56-46(63)70-48(50(52,53)54)17-8-20-67-28-48/h7,10-16,22-23,29-31,34,37,40-41H,6,8-9,17-21,24-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b10-7-/t30-,31-,34-,37-,40+,41+,48-,49-/m1/s1
InChIKeyHDCXWXJXURVXRQ-QZGFTSKYSA-N
XLogP7.09
TPSA200.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.12
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[3-(trifluoromethyl)oxan-3-yl] N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyrimidin-2-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 74539345
(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
[3-(trifluoromethyl)oxan-3-yl] N-[13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123659586
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-[3-(3-fluoro-4-propan-2-yloxyphenyl)-6-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 123328167
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-fluoro-6-methoxy-3-(4-propan-2-yloxyphenyl)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]carbamate
CID 89182310
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 71004955
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-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 71470191
[3-(trifluoromethyl)oxetan-3-yl] N-[18-(3,6-dimethoxyisoquinolin-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 123852760
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-propan-2-yloxyisoquinolin-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 118430183
tert-butyl N-[4-(cyclopropylsulfonylcarbamoyl)-18-[7-methoxy-2-(4-propan-2-yloxyphenyl)quinazolin-4-yl]oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 123687839
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](NC(=O)O[C@]5(C(F)(F)F)CCCOC5)C(=O)N4C3)nc(-c3ccc(OC(C)C)cc3)cc2c1.
What is the InChIKey of [(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?
The InChIKey is HDCXWXJXURVXRQ-QZGFTSKYSA-N. The full InChI is InChI=1S/C50H61F4N5O11S/c1-29(2)68-35-13-11-32(12-14-35)39-23-33-22-36(66-5)15-16-38(33)43(55-39)69-37-24-40-42(60)57-49(45(62)58-71(64,65)47(27-51)18-19-47)25-34(49)10-7-6-9-30(3)21-31(4)41(44(61)59(40)26-37)56-46(63)70-48(50(52,53)54)17-8-20-67-28-48/h7,10-16,22-23,29-31,34,37,40-41H,6,8-9,17-21,24-28H2,1-5H3,(H,56,63)(H,57,60)(H,58,62)/b10-7-/t30-,31-,34-,37-,40+,41+,48-,49-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1016.12 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118430107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).