(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one

C19H19NO2 — CID 71556150

IUPAC(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one
SMILESCC1=C[C@]2(C)Oc3[nH]cc(-c4ccccc4)c(=O)c3[C@@H]2[C@H]1C
InChIInChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(21)14(10-20-18(15)22-19)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m0/s1
InChIKeySVJQZEOWLMXQAB-UVIMBBFXSA-N
MW293.37 g/mol
LogP3.87
Rot. Bonds1

About (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one

(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one (PubChem CID 71556150) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one.

Molecular Properties

Compound Name(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one
PubChem CID71556150
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one
SMILESCC1=C[C@]2(C)Oc3[nH]cc(-c4ccccc4)c(=O)c3[C@@H]2[C@H]1C
InChIInChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(21)14(10-20-18(15)22-19)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m0/s1
InChIKeySVJQZEOWLMXQAB-UVIMBBFXSA-N
XLogP3.87
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one?
The IUPAC name of (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one (CID 71556150) is (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one.
What is the SMILES notation for (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one?
The canonical SMILES for (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one is CC1=C[C@]2(C)Oc3[nH]cc(-c4ccccc4)c(=O)c3[C@@H]2[C@H]1C.
What is the InChIKey of (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one?
The InChIKey is SVJQZEOWLMXQAB-UVIMBBFXSA-N. The full InChI is InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(21)14(10-20-18(15)22-19)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m0/s1.
What are the key properties of (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one?
(2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one has a molecular weight of 293.37 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-3,4,6-trimethyl-11-phenyl-7-oxa-9-azatricyclo[6.4.0.02,6]dodeca-1(8),4,10-trien-12-one is sourced from PubChem (CID 71556150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).