(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

C42H56F3N5O9S — CID 118416537

About (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

(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 (PubChem CID 118416537) has the molecular formula C42H56F3N5O9S and a molecular weight of 864.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118416537
• Molecular Formula: C42H56F3N5O9S
• Molecular Weight: 864.00 g/mol
• Exact Mass: 863.38
• IUPAC Name: (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
• SMILES: CC(C)Oc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(C)(F)F)C(=O)N3C2)n1
• InChI: InChI=1S/C42H56F3N5O9S/c1-24(2)58-32-19-27-13-9-11-15-30(27)35(46-32)59-29-20-31-34(51)47-42(37(53)48-60(56,57)41(23-43)16-17-41)21-28(42)14-10-8-12-25(3)18-26(4)33(36(52)49(31)22-29)50(38(54)55)39(5,6)40(7,44)45/h9-11,13-15,19,24-26,28-29,31,33H,8,12,16-18,20-23H2,1-7H3,(H,47,51)(H,48,53)(H,54,55)/b14-10-/t25-,26+,28+,29+,31-,33-,42+/m0/s1
• InChIKey: PRXYTSQKXWTXKV-CZISCTCLSA-N
• XLogP: 5.99
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.00
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)Oc1cc2ccccc2c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(CF)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(C)(F)F)C(=O)N3C2)n1.

What is the InChIKey of (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?

The InChIKey is PRXYTSQKXWTXKV-CZISCTCLSA-N. The full InChI is InChI=1S/C42H56F3N5O9S/c1-24(2)58-32-19-27-13-9-11-15-30(27)35(46-32)59-29-20-31-34(51)47-42(37(53)48-60(56,57)41(23-43)16-17-41)21-28(42)14-10-8-12-25(3)18-26(4)33(36(52)49(31)22-29)50(38(54)55)39(5,6)40(7,44)45/h9-11,13-15,19,24-26,28-29,31,33H,8,12,16-18,20-23H2,1-7H3,(H,47,51)(H,48,53)(H,54,55)/b14-10-/t25-,26+,28+,29+,31-,33-,42+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 864.00 g/mol, XLogP of 5.99, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 118416537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).