tert-butyl (1S,3S,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

C21H25FN2O4S2 — CID 118440228

IUPACtert-butyl (1S,3S,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
SMILESCN1C(=O)[C@@]23C[C@](C)(C(=O)OC(C)(C)C)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C21H25FN2O4S2/c1-18(2,3)28-17(27)19(4)11-21-16(26)23(6)20(5,29-30-21)15(25)24(21)14(19)12-7-9-13(22)10-8-12/h7-10,14H,11H2,1-6H3/t14?,19-,20-,21-/m0/s1
InChIKeyRYFGBMKCNAKINN-JOYGSARASA-N
MW452.57 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl (1S,3S,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

tert-butyl (1S,3S,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 118440228) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl (1S,3S,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 Nametert-butyl (1S,3S,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 CID118440228
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Nametert-butyl (1S,3S,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
SMILESCN1C(=O)[C@@]23C[C@](C)(C(=O)OC(C)(C)C)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C21H25FN2O4S2/c1-18(2,3)28-17(27)19(4)11-21-16(26)23(6)20(5,29-30-21)15(25)24(21)14(19)12-7-9-13(22)10-8-12/h7-10,14H,11H2,1-6H3/t14?,19-,20-,21-/m0/s1
InChIKeyRYFGBMKCNAKINN-JOYGSARASA-N
XLogP3.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S,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 tert-butyl (1S,3S,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 118440228) is tert-butyl (1S,3S,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 tert-butyl (1S,3S,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 tert-butyl (1S,3S,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 CN1C(=O)[C@@]23C[C@](C)(C(=O)OC(C)(C)C)C(c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3.
What is the InChIKey of tert-butyl (1S,3S,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 RYFGBMKCNAKINN-JOYGSARASA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-18(2,3)28-17(27)19(4)11-21-16(26)23(6)20(5,29-30-21)15(25)24(21)14(19)12-7-9-13(22)10-8-12/h7-10,14H,11H2,1-6H3/t14?,19-,20-,21-/m0/s1.
What are the key properties of tert-butyl (1S,3S,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?
tert-butyl (1S,3S,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 452.57 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S,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 118440228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).