(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-carboxylic acid

C17H17FN2O4S2 — CID 118435922

IUPAC(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-carboxylic acid
SMILESCN1C(=O)[C@@]23C[C@](C)(C(=O)O)[C@H](c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C17H17FN2O4S2/c1-15(14(23)24)8-17-13(22)19(3)16(2,25-26-17)12(21)20(17)11(15)9-4-6-10(18)7-5-9/h4-7,11H,8H2,1-3H3,(H,23,24)/t11-,15-,16-,17-/m0/s1
InChIKeyQYHWXFCJEPIJRM-SPOWBLRKSA-N
MW396.47 g/mol
LogP2.47
Rot. Bonds2

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 118435922) has the molecular formula C17H17FN2O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID118435922
Molecular FormulaC17H17FN2O4S2
Molecular Weight396.47 g/mol
Exact Mass396.06
IUPAC Name(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-carboxylic acid
SMILESCN1C(=O)[C@@]23C[C@](C)(C(=O)O)[C@H](c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3
InChIInChI=1S/C17H17FN2O4S2/c1-15(14(23)24)8-17-13(22)19(3)16(2,25-26-17)12(21)20(17)11(15)9-4-6-10(18)7-5-9/h4-7,11H,8H2,1-3H3,(H,23,24)/t11-,15-,16-,17-/m0/s1
InChIKeyQYHWXFCJEPIJRM-SPOWBLRKSA-N
XLogP2.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 118435922) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CN1C(=O)[C@@]23C[C@](C)(C(=O)O)[C@H](c4ccc(F)cc4)N2C(=O)[C@]1(C)SS3.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is QYHWXFCJEPIJRM-SPOWBLRKSA-N. The full InChI is InChI=1S/C17H17FN2O4S2/c1-15(14(23)24)8-17-13(22)19(3)16(2,25-26-17)12(21)20(17)11(15)9-4-6-10(18)7-5-9/h4-7,11H,8H2,1-3H3,(H,23,24)/t11-,15-,16-,17-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 118435922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).