(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione

C17H19NO3Se — CID 102485002

IUPAC(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
SMILESO=C1O[C@@H]2CCCN3C(=O)CC[C@H]3[C@@H]2C1[Se]c1ccccc1
InChIInChI=1S/C17H19NO3Se/c19-14-9-8-12-15-13(7-4-10-18(12)14)21-17(20)16(15)22-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+,15-,16?/m0/s1
InChIKeyQTPPNPFFFRBRNV-CSOLROPVSA-N
MW364.30 g/mol
LogP1.13
Rot. Bonds2

About (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione

(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione (PubChem CID 102485002) has the molecular formula C17H19NO3Se and a molecular weight of 364.30 g/mol. Its IUPAC name is (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione.

Molecular Properties

Compound Name(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
PubChem CID102485002
Molecular FormulaC17H19NO3Se
Molecular Weight364.30 g/mol
Exact Mass365.05
IUPAC Name(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione
SMILESO=C1O[C@@H]2CCCN3C(=O)CC[C@H]3[C@@H]2C1[Se]c1ccccc1
InChIInChI=1S/C17H19NO3Se/c19-14-9-8-12-15-13(7-4-10-18(12)14)21-17(20)16(15)22-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+,15-,16?/m0/s1
InChIKeyQTPPNPFFFRBRNV-CSOLROPVSA-N
XLogP1.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The IUPAC name of (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione (CID 102485002) is (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione.
What is the SMILES notation for (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The canonical SMILES for (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione is O=C1O[C@@H]2CCCN3C(=O)CC[C@H]3[C@@H]2C1[Se]c1ccccc1.
What is the InChIKey of (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
The InChIKey is QTPPNPFFFRBRNV-CSOLROPVSA-N. The full InChI is InChI=1S/C17H19NO3Se/c19-14-9-8-12-15-13(7-4-10-18(12)14)21-17(20)16(15)22-11-5-2-1-3-6-11/h1-3,5-6,12-13,15-16H,4,7-10H2/t12-,13+,15-,16?/m0/s1.
What are the key properties of (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione?
(1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione has a molecular weight of 364.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-3-phenylselanyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,11-dione is sourced from PubChem (CID 102485002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).