(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H50F3N5O11S — CID 123293204

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123293204) has the molecular formula C39H50F3N5O11S and a molecular weight of 853.91 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123293204
• Molecular Formula: C39H50F3N5O11S
• Molecular Weight: 853.91 g/mol
• Exact Mass: 853.32
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC1OCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C39H50F3N5O11S/c1-7-28-30(44-35(51)58-36(2,3)39(40,41)42)33(49)47-21-25(57-32-26-13-12-24(54-5)17-22(26)18-29(43-32)55-6)19-27(47)31(48)45-38(20-23(38)11-9-8-10-16-56-28)34(50)46-59(52,53)37(4)14-15-37/h9,11-13,17-18,23,25,27-28,30H,7-8,10,14-16,19-21H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: LHTAEZAVNDPZJO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 200.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.91
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123293204) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC1OCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)C1NC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is LHTAEZAVNDPZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F3N5O11S/c1-7-28-30(44-35(51)58-36(2,3)39(40,41)42)33(49)47-21-25(57-32-26-13-12-24(54-5)17-22(26)18-29(43-32)55-6)19-27(47)31(48)45-38(20-23(38)11-9-8-10-16-56-28)34(50)46-59(52,53)37(4)14-15-37/h9,11-13,17-18,23,25,27-28,30H,7-8,10,14-16,19-21H2,1-6H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 853.91 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123293204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).