(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C43H57F3N6O9S — CID 118416037

About (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118416037) has the molecular formula C43H57F3N6O9S and a molecular weight of 891.02 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118416037
• Molecular Formula: C43H57F3N6O9S
• Molecular Weight: 891.02 g/mol
• Exact Mass: 890.39
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(N4CCOCC4)c4ccccc34)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/C43H57F3N6O9S/c1-26-10-6-7-11-28-22-43(28,38(55)49-62(58,59)42(25-44)14-15-42)48-35(53)32-21-29(61-36-31-13-9-8-12-30(31)33(23-47-36)50-16-18-60-19-17-50)24-51(32)37(54)34(27(2)20-26)52(39(56)57)40(3,4)41(5,45)46/h7-9,11-13,23,26-29,32,34H,6,10,14-22,24-25H2,1-5H3,(H,48,53)(H,49,55)(H,56,57)/b11-7-/t26-,27-,28-,29-,32+,34+,43-/m1/s1
• InChIKey: KODXPSWMBQHSRI-AEVJLMLISA-N
• XLogP: 5.04
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.02
LogP ≤ 5	5.04
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 (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118416037) is (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(N4CCOCC4)c4ccccc34)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C(C)(F)F)[C@H](C)C1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is KODXPSWMBQHSRI-AEVJLMLISA-N. The full InChI is InChI=1S/C43H57F3N6O9S/c1-26-10-6-7-11-28-22-43(28,38(55)49-62(58,59)42(25-44)14-15-42)48-35(53)32-21-29(61-36-31-13-9-8-12-30(31)33(23-47-36)50-16-18-60-19-17-50)24-51(32)37(54)34(27(2)20-26)52(39(56)57)40(3,4)41(5,45)46/h7-9,11-13,23,26-29,32,34H,6,10,14-22,24-25H2,1-5H3,(H,48,53)(H,49,55)(H,56,57)/b11-7-/t26-,27-,28-,29-,32+,34+,43-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

(3,3-difluoro-2-methylbutan-2-yl)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 891.02 g/mol, XLogP of 5.04, 10 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)-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-11,13-dimethyl-18-(4-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118416037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).