methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate

C19H23FN2O4S2 — CID 126565718

IUPACmethyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(=O)N(C)C2(C)SSCN(C2=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O4S2/c1-18(17(25)26-4)10-9-14(23)21(3)19(2)16(24)22(11-27-28-19)15(18)12-5-7-13(20)8-6-12/h5-8,15H,9-11H2,1-4H3/t15-,18-,19?/m0/s1
InChIKeyDYNNEFWYHDNYRM-SIYBWXAISA-N
MW426.54 g/mol
LogP3.20
Rot. Bonds2

About methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate

methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate (PubChem CID 126565718) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate
PubChem CID126565718
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Namemethyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC(=O)N(C)C2(C)SSCN(C2=O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN2O4S2/c1-18(17(25)26-4)10-9-14(23)21(3)19(2)16(24)22(11-27-28-19)15(18)12-5-7-13(20)8-6-12/h5-8,15H,9-11H2,1-4H3/t15-,18-,19?/m0/s1
InChIKeyDYNNEFWYHDNYRM-SIYBWXAISA-N
XLogP3.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate (CID 126565718) is methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate is COC(=O)[C@@]1(C)CCC(=O)N(C)C2(C)SSCN(C2=O)[C@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate?
The InChIKey is DYNNEFWYHDNYRM-SIYBWXAISA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c1-18(17(25)26-4)10-9-14(23)21(3)19(2)16(24)22(11-27-28-19)15(18)12-5-7-13(20)8-6-12/h5-8,15H,9-11H2,1-4H3/t15-,18-,19?/m0/s1.
What are the key properties of methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate?
methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(4-fluorophenyl)-3,7,8-trimethyl-6,12-dioxo-9,10-dithia-1,7-diazabicyclo[6.3.1]dodecane-3-carboxylate is sourced from PubChem (CID 126565718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).