(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

C22H23F3N2O — CID 11740981

IUPAC(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-2-28-15-3-4-16(19(11-15)22(23,24)25)14-9-13-6-8-27-20-5-7-26-12-18(20)17(10-14)21(13)27/h3-4,9-11,18,20,26H,2,5-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyPKDIHEGNYJJMCJ-ICSRJNTNSA-N
MW388.43 g/mol
LogP4.59
Rot. Bonds3

About (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (PubChem CID 11740981) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
PubChem CID11740981
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O/c1-2-28-15-3-4-16(19(11-15)22(23,24)25)14-9-13-6-8-27-20-5-7-26-12-18(20)17(10-14)21(13)27/h3-4,9-11,18,20,26H,2,5-8,12H2,1H3/t18-,20-/m0/s1
InChIKeyPKDIHEGNYJJMCJ-ICSRJNTNSA-N
XLogP4.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene 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 (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The IUPAC name of (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (CID 11740981) is (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is CCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(C(F)(F)F)c1.
What is the InChIKey of (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The InChIKey is PKDIHEGNYJJMCJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23F3N2O/c1-2-28-15-3-4-16(19(11-15)22(23,24)25)14-9-13-6-8-27-20-5-7-26-12-18(20)17(10-14)21(13)27/h3-4,9-11,18,20,26H,2,5-8,12H2,1H3/t18-,20-/m0/s1.
What are the key properties of (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
(2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene has a molecular weight of 388.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-13-[4-ethoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 11740981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).