methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate

C18H19FN2O4S2 — CID 90112763

IUPACmethyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2[C@H]1c1ccc(F)cc1)N(C)C3=O
InChIInChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,26-27-18)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12-,16-,17-,18-/m0/s1
InChIKeyOMPLCUPBKGDNGI-JUKXBJQTSA-N
MW410.49 g/mol
LogP2.56
Rot. Bonds2

About methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate

methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate (PubChem CID 90112763) has the molecular formula C18H19FN2O4S2 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
PubChem CID90112763
Molecular FormulaC18H19FN2O4S2
Molecular Weight410.49 g/mol
Exact Mass410.08
IUPAC Namemethyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
SMILESCOC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2[C@H]1c1ccc(F)cc1)N(C)C3=O
InChIInChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,26-27-18)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12-,16-,17-,18-/m0/s1
InChIKeyOMPLCUPBKGDNGI-JUKXBJQTSA-N
XLogP2.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate (CID 90112763) is methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate is COC(=O)[C@@]1(C)C[C@@]23SS[C@@](C)(C(=O)N2[C@H]1c1ccc(F)cc1)N(C)C3=O.
What is the InChIKey of methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
The InChIKey is OMPLCUPBKGDNGI-JUKXBJQTSA-N. The full InChI is InChI=1S/C18H19FN2O4S2/c1-16(15(24)25-4)9-18-14(23)20(3)17(2,26-27-18)13(22)21(18)12(16)10-5-7-11(19)8-6-10/h5-8,12H,9H2,1-4H3/t12-,16-,17-,18-/m0/s1.
What are the key properties of methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate?
methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate is sourced from PubChem (CID 90112763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).