methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

C33H43F3N4O6S — CID 123613635

About methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 123613635) has the molecular formula C33H43F3N4O6S and a molecular weight of 680.79 g/mol. Its IUPAC name is methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
• PubChem CID: 123613635
• Molecular Formula: C33H43F3N4O6S
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.29
• IUPAC Name: methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1c(F)ccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C1CC(C)OC(C)C1
• InChI: InChI=1S/C33H43F3N4O6S/c1-19-15-22(16-20(2)46-19)29(21-6-8-23(34)9-7-21)31(39-33(42)45-3)32(41)38-30-26(27(35)12-13-28(30)36)11-10-25-17-37-24-5-4-14-47(43,44)40(25)18-24/h6-9,12-13,19-20,22,24-25,29,31,37H,4-5,10-11,14-18H2,1-3H3,(H,38,41)(H,39,42)
• InChIKey: NLZWLNSAPIGFQH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 123613635) is methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1c(F)ccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C1CC(C)OC(C)C1.

What is the InChIKey of methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

The InChIKey is NLZWLNSAPIGFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N4O6S/c1-19-15-22(16-20(2)46-19)29(21-6-8-23(34)9-7-21)31(39-33(42)45-3)32(41)38-30-26(27(35)12-13-28(30)36)11-10-25-17-37-24-5-4-14-47(43,44)40(25)18-24/h6-9,12-13,19-20,22,24-25,29,31,37H,4-5,10-11,14-18H2,1-3H3,(H,38,41)(H,39,42).

What are the key properties of methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?

methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 680.79 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-(2,6-dimethyloxan-4-yl)-3-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,6-difluoroanilino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123613635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).