(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C22H23F3N2O2 — CID 20627672

IUPAC(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-28-15-2-3-16(19(10-15)22(23,24)25)13-8-14-12-29-7-6-27-20-4-5-26-11-18(20)17(9-13)21(14)27/h2-3,8-10,18,20,26H,4-7,11-12H2,1H3/t18-,20-/m0/s1
InChIKeyUDCNRUPWCLXQES-ICSRJNTNSA-N
MW404.43 g/mol
LogP4.18
Rot. Bonds2

About (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 20627672) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID20627672
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O2/c1-28-15-2-3-16(19(10-15)22(23,24)25)13-8-14-12-29-7-6-27-20-4-5-26-11-18(20)17(9-13)21(14)27/h2-3,8-10,18,20,26H,4-7,11-12H2,1H3/t18-,20-/m0/s1
InChIKeyUDCNRUPWCLXQES-ICSRJNTNSA-N
XLogP4.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 20627672) is (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c(C(F)(F)F)c1.
What is the InChIKey of (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is UDCNRUPWCLXQES-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c1-28-15-2-3-16(19(10-15)22(23,24)25)13-8-14-12-29-7-6-27-20-4-5-26-11-18(20)17(9-13)21(14)27/h2-3,8-10,18,20,26H,4-7,11-12H2,1H3/t18-,20-/m0/s1.
What are the key properties of (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 404.43 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 20627672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).