tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate

C20H28F2N2O4S — CID 86595039

IUPACtert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate
SMILESCS(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28F2N2O4S/c1-20(2,3)28-19(26)23-16-9-8-13(14-6-5-7-15(21)17(14)22)12-24(18(16)25)10-11-29(4)27/h5-7,13,16H,8-12H2,1-4H3,(H,23,26)/t13-,16-,29?/m1/s1
InChIKeyKSOTWCOBDZZPFZ-CCCCKEMESA-N
MW430.52 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 86595039) has the molecular formula C20H28F2N2O4S and a molecular weight of 430.52 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate
PubChem CID86595039
Molecular FormulaC20H28F2N2O4S
Molecular Weight430.52 g/mol
Exact Mass430.17
IUPAC Nametert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate
SMILESCS(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H28F2N2O4S/c1-20(2,3)28-19(26)23-16-9-8-13(14-6-5-7-15(21)17(14)22)12-24(18(16)25)10-11-29(4)27/h5-7,13,16H,8-12H2,1-4H3,(H,23,26)/t13-,16-,29?/m1/s1
InChIKeyKSOTWCOBDZZPFZ-CCCCKEMESA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate (CID 86595039) is tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate is CS(=O)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is KSOTWCOBDZZPFZ-CCCCKEMESA-N. The full InChI is InChI=1S/C20H28F2N2O4S/c1-20(2,3)28-19(26)23-16-9-8-13(14-6-5-7-15(21)17(14)22)12-24(18(16)25)10-11-29(4)27/h5-7,13,16H,8-12H2,1-4H3,(H,23,26)/t13-,16-,29?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 430.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 86595039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).