tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H49F2N5O9S — CID 71005085

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 71005085) has the molecular formula C38H49F2N5O9S and a molecular weight of 789.90 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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: 71005085
• Molecular Formula: C38H49F2N5O9S
• Molecular Weight: 789.90 g/mol
• Exact Mass: 789.32
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(F)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(F)ccc12
• InChI: InChI=1S/C38H49F2N5O9S/c1-21-9-7-8-10-23-18-38(23,34(48)44-55(50,51)37(40)13-14-37)43-31(46)28-17-25(53-32-27-16-24(39)11-12-26(27)29(52-6)19-41-32)20-45(28)33(47)30(22(2)15-21)42-35(49)54-36(3,4)5/h8,10-12,16,19,21-23,25,28,30H,7,9,13-15,17-18,20H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t21-,22-,23-,25-,28+,30+,38-/m1/s1
• InChIKey: UTMVQMNNVNPDKH-XSZULRGKSA-N
• XLogP: 4.42
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.90
LogP ≤ 5	4.42
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 N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 71005085) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(F)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N3C2)c2cc(F)ccc12.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 UTMVQMNNVNPDKH-XSZULRGKSA-N. The full InChI is InChI=1S/C38H49F2N5O9S/c1-21-9-7-8-10-23-18-38(23,34(48)44-55(50,51)37(40)13-14-37)43-31(46)28-17-25(53-32-27-16-24(39)11-12-26(27)29(52-6)19-41-32)20-45(28)33(47)30(22(2)15-21)42-35(49)54-36(3,4)5/h8,10-12,16,19,21-23,25,28,30H,7,9,13-15,17-18,20H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b10-8-/t21-,22-,23-,25-,28+,30+,38-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 789.90 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-fluorocyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-4-methoxyisoquinolin-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 71005085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).