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

C19H19NO2 — CID 11415143

IUPAC(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESCC1=C[C@@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]2[C@@H]1C
InChIInChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1
InChIKeyXFLJBHHWXWWOOI-SMNXXWJPSA-N
MW293.37 g/mol
LogP3.87
Rot. Bonds1

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

(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (PubChem CID 11415143) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one.

Molecular Properties

Compound Name(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
PubChem CID11415143
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one
SMILESCC1=C[C@@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]2[C@@H]1C
InChIInChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1
InChIKeyXFLJBHHWXWWOOI-SMNXXWJPSA-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 (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CJ-16,170
CID 11392785
2,2-dimethyl-8-phenyl-6H-pyrano[3,2-c]pyridin-5-one
CID 162658070
(-)-tersone A
CID 146682998
(+)-tersone A
CID 146682999
(+)-tersone B
CID 146683000
(-)-tersone C
CID 146683001
(+)-tersone C
CID 146683002
(-)-tersone B
CID 146683006
Citridone J
CID 156582856
(2R,3R)-2-[(E)-but-2-en-2-yl]-3-(hydroxymethyl)-3-methyl-7-phenyl-2,5-dihydrofuro[3,2-c]pyridin-4-one
CID 69960519
Citridone G
CID 146683574
6,8-diethyl-2-(4-fluorophenyl)-N,8b-dimethyl-5-propan-2-yloxy-8aH-furo[2,3-e]indole-3-carboxamide
CID 135267741

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The IUPAC name of (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one (CID 11415143) is (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one.
What is the SMILES notation for (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The canonical SMILES for (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is CC1=C[C@@]2(C)Oc3c(-c4ccccc4)c[nH]c(=O)c3[C@H]2[C@@H]1C.
What is the InChIKey of (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
The InChIKey is XFLJBHHWXWWOOI-SMNXXWJPSA-N. The full InChI is InChI=1S/C19H19NO2/c1-11-9-19(3)16(12(11)2)15-17(22-19)14(10-20-18(15)21)13-7-5-4-6-8-13/h4-10,12,16H,1-3H3,(H,20,21)/t12-,16-,19-/m1/s1.
What are the key properties of (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one?
(2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-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 (2R,3S,6R)-3,4,6-trimethyl-9-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),4,9-trien-12-one is sourced from PubChem (CID 11415143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).