(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C17H14IN3O4S2 — CID 154999586

IUPAC(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23C[C@](I)(C#N)C(c4cccc5c4OCO5)N2C(=O)C1(C)SS3
InChIInChI=1S/C17H14IN3O4S2/c1-15-13(22)21-12(9-4-3-5-10-11(9)25-8-24-10)16(18,7-19)6-17(21,27-26-15)14(23)20(15)2/h3-5,12H,6,8H2,1-2H3/t12?,15?,16-,17?/m0/s1
InChIKeyVXQJWOHDBJOJGC-DZYMEOLHSA-N
MW515.35 g/mol
LogP2.67
Rot. Bonds1

About (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 154999586) has the molecular formula C17H14IN3O4S2 and a molecular weight of 515.35 g/mol. Its IUPAC name is (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID154999586
Molecular FormulaC17H14IN3O4S2
Molecular Weight515.35 g/mol
Exact Mass514.95
IUPAC Name(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCN1C(=O)C23C[C@](I)(C#N)C(c4cccc5c4OCO5)N2C(=O)C1(C)SS3
InChIInChI=1S/C17H14IN3O4S2/c1-15-13(22)21-12(9-4-3-5-10-11(9)25-8-24-10)16(18,7-19)6-17(21,27-26-15)14(23)20(15)2/h3-5,12H,6,8H2,1-2H3/t12?,15?,16-,17?/m0/s1
InChIKeyVXQJWOHDBJOJGC-DZYMEOLHSA-N
XLogP2.67
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 154999586) is (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is CN1C(=O)C23C[C@](I)(C#N)C(c4cccc5c4OCO5)N2C(=O)C1(C)SS3.
What is the InChIKey of (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is VXQJWOHDBJOJGC-DZYMEOLHSA-N. The full InChI is InChI=1S/C17H14IN3O4S2/c1-15-13(22)21-12(9-4-3-5-10-11(9)25-8-24-10)16(18,7-19)6-17(21,27-26-15)14(23)20(15)2/h3-5,12H,6,8H2,1-2H3/t12?,15?,16-,17?/m0/s1.
What are the key properties of (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
(3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 515.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,3-benzodioxol-4-yl)-3-iodo-7,11-dimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 154999586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).