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

C31H40F2N4O6S — CID 123318375

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

methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 123318375) has the molecular formula C31H40F2N4O6S and a molecular weight of 634.75 g/mol. Its IUPAC name is methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 123318375
• Molecular Formula: C31H40F2N4O6S
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.26
• IUPAC Name: methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C1CCCCO1
• InChI: InChI=1S/C31H40F2N4O6S/c1-42-31(39)36-29(28(27-9-2-3-16-43-27)20-10-12-21(32)13-11-20)30(38)35-26-8-4-7-25(33)24(26)15-14-23-18-34-22-6-5-17-44(40,41)37(23)19-22/h4,7-8,10-13,22-23,27-29,34H,2-3,5-6,9,14-19H2,1H3,(H,35,38)(H,36,39)
• InChIKey: USHCYEFQQQMRLF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate (CID 123318375) is methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cccc(F)c1CCC1CNC2CCCS(=O)(=O)N1C2)C(c1ccc(F)cc1)C1CCCCO1.

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

The InChIKey is USHCYEFQQQMRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N4O6S/c1-42-31(39)36-29(28(27-9-2-3-16-43-27)20-10-12-21(32)13-11-20)30(38)35-26-8-4-7-25(33)24(26)15-14-23-18-34-22-6-5-17-44(40,41)37(23)19-22/h4,7-8,10-13,22-23,27-29,34H,2-3,5-6,9,14-19H2,1H3,(H,35,38)(H,36,39).

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

methyl N-[1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 634.75 g/mol, XLogP of 3.68, 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-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-3-(4-fluorophenyl)-3-(oxan-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123318375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).