1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C39H47ClF5N5O9S — CID 123459030

About 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123459030) has the molecular formula C39H47ClF5N5O9S and a molecular weight of 892.34 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123459030
• Molecular Formula: C39H47ClF5N5O9S
• Molecular Weight: 892.34 g/mol
• Exact Mass: 891.27
• IUPAC Name: 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)C(NC(=O)OC(C)C(F)(F)F)C(C)C1
• InChI: InChI=1S/C39H47ClF5N5O9S/c1-20-8-5-6-9-23-17-38(23,35(53)49-60(55,56)37(4)12-13-37)48-32(51)28-15-24(59-33-25-10-7-11-27(40)26(25)16-30(46-33)57-19-29(41)42)18-50(28)34(52)31(21(2)14-20)47-36(54)58-22(3)39(43,44)45/h6-7,9-11,16,20-24,28-29,31H,5,8,12-15,17-19H2,1-4H3,(H,47,54)(H,48,51)(H,49,53)
• InChIKey: YISUDCIYRBWIEQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.34
LogP ≤ 5	5.81
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 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123459030) is 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC1CCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)C(NC(=O)OC(C)C(F)(F)F)C(C)C1.

What is the InChIKey of 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is YISUDCIYRBWIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClF5N5O9S/c1-20-8-5-6-9-23-17-38(23,35(53)49-60(55,56)37(4)12-13-37)48-32(51)28-15-24(59-33-25-10-7-11-27(40)26(25)16-30(46-33)57-19-29(41)42)18-50(28)34(52)31(21(2)14-20)47-36(54)58-22(3)39(43,44)45/h6-7,9-11,16,20-24,28-29,31H,5,8,12-15,17-19H2,1-4H3,(H,47,54)(H,48,51)(H,49,53).

What are the key properties of 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 892.34 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoropropan-2-yl N-[18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123459030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).