(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene

C23H25F3N2O — CID 20576965

IUPAC(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O/c1-29-16-6-7-17(20(12-16)23(24,25)26)15-10-14-4-3-9-28-21-5-2-8-27-13-19(21)18(11-15)22(14)28/h6-7,10-12,19,21,27H,2-5,8-9,13H2,1H3/t19-,21-/m0/s1
InChIKeyDMNMUBRSTOTNIA-FPOVZHCZSA-N
MW402.46 g/mol
LogP4.98
Rot. Bonds2

About (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene

(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene (PubChem CID 20576965) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene.

Molecular Properties

Compound Name(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
PubChem CID20576965
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCCC[C@@H]2N4CCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O/c1-29-16-6-7-17(20(12-16)23(24,25)26)15-10-14-4-3-9-28-21-5-2-8-27-13-19(21)18(11-15)22(14)28/h6-7,10-12,19,21,27H,2-5,8-9,13H2,1H3/t19-,21-/m0/s1
InChIKeyDMNMUBRSTOTNIA-FPOVZHCZSA-N
XLogP4.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene?
The IUPAC name of (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene (CID 20576965) is (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene.
What is the SMILES notation for (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene?
The canonical SMILES for (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCCC[C@@H]2N4CCC3)c(C(F)(F)F)c1.
What is the InChIKey of (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene?
The InChIKey is DMNMUBRSTOTNIA-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-29-16-6-7-17(20(12-16)23(24,25)26)15-10-14-4-3-9-28-21-5-2-8-27-13-19(21)18(11-15)22(14)28/h6-7,10-12,19,21,27H,2-5,8-9,13H2,1H3/t19-,21-/m0/s1.
What are the key properties of (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene?
(2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene has a molecular weight of 402.46 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-11-[4-methoxy-2-(trifluoromethyl)phenyl]-1,6-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-triene is sourced from PubChem (CID 20576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).