(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

C21H21F3N2O3 — CID 24984321

IUPAC(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCc1nc2c3c(ccn2c1C)C(C)(OCC(F)(F)F)C(O)[C@@H](c1ccccc1)O3
InChIInChI=1S/C21H21F3N2O3/c1-12-13(2)26-10-9-15-17(19(26)25-12)29-16(14-7-5-4-6-8-14)18(27)20(15,3)28-11-21(22,23)24/h4-10,16,18,27H,11H2,1-3H3/t16-,18?,20?/m1/s1
InChIKeyIROCWUFMABYEHP-PPDQVPDSSA-N
MW406.40 g/mol
LogP4.24
Rot. Bonds3

About (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (PubChem CID 24984321) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.

Molecular Properties

Compound Name(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
PubChem CID24984321
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCc1nc2c3c(ccn2c1C)C(C)(OCC(F)(F)F)C(O)[C@@H](c1ccccc1)O3
InChIInChI=1S/C21H21F3N2O3/c1-12-13(2)26-10-9-15-17(19(26)25-12)29-16(14-7-5-4-6-8-14)18(27)20(15,3)28-11-21(22,23)24/h4-10,16,18,27H,11H2,1-3H3/t16-,18?,20?/m1/s1
InChIKeyIROCWUFMABYEHP-PPDQVPDSSA-N
XLogP4.24
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The IUPAC name of (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (CID 24984321) is (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.
What is the SMILES notation for (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The canonical SMILES for (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is Cc1nc2c3c(ccn2c1C)C(C)(OCC(F)(F)F)C(O)[C@@H](c1ccccc1)O3.
What is the InChIKey of (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The InChIKey is IROCWUFMABYEHP-PPDQVPDSSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-12-13(2)26-10-9-15-17(19(26)25-12)29-16(14-7-5-4-6-8-14)18(27)20(15,3)28-11-21(22,23)24/h4-10,16,18,27H,11H2,1-3H3/t16-,18?,20?/m1/s1.
What are the key properties of (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
(12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol has a molecular weight of 406.40 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-4,5,10-trimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is sourced from PubChem (CID 24984321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).