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

C42H59FN6O9S — CID 122614077

About 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

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 (PubChem CID 122614077) has the molecular formula C42H59FN6O9S and a molecular weight of 843.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122614077
• Molecular Formula: C42H59FN6O9S
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.40
• IUPAC Name: 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
• SMILES: CCN(C)c1cc2cc(OC)ccc2c(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(=O)N3C2)n1
• InChI: InChI=1S/C42H59FN6O9S/c1-9-47(7)33-20-27-19-29(57-8)14-15-31(27)36(44-33)58-30-21-32-35(50)45-42(38(52)46-59(55,56)41(24-43)16-17-41)22-28(42)13-11-10-12-25(2)18-26(3)34(37(51)48(32)23-30)49(39(53)54)40(4,5)6/h11,13-15,19-20,25-26,28,30,32,34H,9-10,12,16-18,21-24H2,1-8H3,(H,45,50)(H,46,52)(H,53,54)/b13-11-/t25-,26+,28+,30+,32-,34-,42+/m0/s1
• InChIKey: WKNZXRWVPMCDBR-BBXPNRKYSA-N
• XLogP: 5.03
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	5.03
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCN(C)c1cc2cc(OC)ccc2c(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(=O)N3C2)n1.

What is the InChIKey of 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?

The InChIKey is WKNZXRWVPMCDBR-BBXPNRKYSA-N. The full InChI is InChI=1S/C42H59FN6O9S/c1-9-47(7)33-20-27-19-29(57-8)14-15-31(27)36(44-33)58-30-21-32-35(50)45-42(38(52)46-59(55,56)41(24-43)16-17-41)22-28(42)13-11-10-12-25(2)18-26(3)34(37(51)48(32)23-30)49(39(53)54)40(4,5)6/h11,13-15,19-20,25-26,28,30,32,34H,9-10,12,16-18,21-24H2,1-8H3,(H,45,50)(H,46,52)(H,53,54)/b13-11-/t25-,26+,28+,30+,32-,34-,42+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 843.03 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122614077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).