(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

C17H20N2O3Se — CID 102461368

IUPAC(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESCN1C(=O)[C@H]2[C@H](ON3[C@@H](C[Se]c4ccccc4)CCC[C@H]23)C1=O
InChIInChI=1S/C17H20N2O3Se/c1-18-16(20)14-13-9-5-6-11(19(13)22-15(14)17(18)21)10-23-12-7-3-2-4-8-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyRITYKHVGMYWXHU-NGFQHRJXSA-N
MW379.32 g/mol
LogP0.59
Rot. Bonds3

About (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione

(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (PubChem CID 102461368) has the molecular formula C17H20N2O3Se and a molecular weight of 379.32 g/mol. Its IUPAC name is (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
PubChem CID102461368
Molecular FormulaC17H20N2O3Se
Molecular Weight379.32 g/mol
Exact Mass380.06
IUPAC Name(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione
SMILESCN1C(=O)[C@H]2[C@H](ON3[C@@H](C[Se]c4ccccc4)CCC[C@H]23)C1=O
InChIInChI=1S/C17H20N2O3Se/c1-18-16(20)14-13-9-5-6-11(19(13)22-15(14)17(18)21)10-23-12-7-3-2-4-8-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3/t11-,13-,14-,15+/m1/s1
InChIKeyRITYKHVGMYWXHU-NGFQHRJXSA-N
XLogP0.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The IUPAC name of (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione (CID 102461368) is (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is CN1C(=O)[C@H]2[C@H](ON3[C@@H](C[Se]c4ccccc4)CCC[C@H]23)C1=O.
What is the InChIKey of (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
The InChIKey is RITYKHVGMYWXHU-NGFQHRJXSA-N. The full InChI is InChI=1S/C17H20N2O3Se/c1-18-16(20)14-13-9-5-6-11(19(13)22-15(14)17(18)21)10-23-12-7-3-2-4-8-12/h2-4,7-8,11,13-15H,5-6,9-10H2,1H3/t11-,13-,14-,15+/m1/s1.
What are the key properties of (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione?
(1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione has a molecular weight of 379.32 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R)-4-methyl-9-(phenylselanylmethyl)-7-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5-dione is sourced from PubChem (CID 102461368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).