(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C18H15F2N3O4S2 — CID 126565466

IUPAC(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23C[C@](C)(C#N)C(c4ccc5c(c4)OC(F)(F)O5)N2C(=O)C1(C)SS3
InChIInChI=1S/C18H15F2N3O4S2/c1-15(8-21)7-17-14(25)22(3)16(2,28-29-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12?,15-,16?,17?/m1/s1
InChIKeyZXTNYUBMCIBYKH-AYNFRXILSA-N
MW439.47 g/mol
LogP3.09
Rot. Bonds1

About (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 126565466) has the molecular formula C18H15F2N3O4S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID126565466
Molecular FormulaC18H15F2N3O4S2
Molecular Weight439.47 g/mol
Exact Mass439.05
IUPAC Name(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23C[C@](C)(C#N)C(c4ccc5c(c4)OC(F)(F)O5)N2C(=O)C1(C)SS3
InChIInChI=1S/C18H15F2N3O4S2/c1-15(8-21)7-17-14(25)22(3)16(2,28-29-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12?,15-,16?,17?/m1/s1
InChIKeyZXTNYUBMCIBYKH-AYNFRXILSA-N
XLogP3.09
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 126565466) is (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is CN1C(=O)C23C[C@](C)(C#N)C(c4ccc5c(c4)OC(F)(F)O5)N2C(=O)C1(C)SS3.
What is the InChIKey of (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is ZXTNYUBMCIBYKH-AYNFRXILSA-N. The full InChI is InChI=1S/C18H15F2N3O4S2/c1-15(8-21)7-17-14(25)22(3)16(2,28-29-17)13(24)23(17)12(15)9-4-5-10-11(6-9)27-18(19,20)26-10/h4-6,12H,7H2,1-3H3/t12?,15-,16?,17?/m1/s1.
What are the key properties of (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
(3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 439.47 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 126565466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).