(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C24H27F3N2O2 — CID 11430408

IUPAC(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3/t19-,21-/m0/s1
InChIKeyLADKOBQJOCFCQU-FPOVZHCZSA-N
MW432.49 g/mol
LogP5.21
Rot. Bonds3

About (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 11430408) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID11430408
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCO3)c(C(F)(F)F)c1
InChIInChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3/t19-,21-/m0/s1
InChIKeyLADKOBQJOCFCQU-FPOVZHCZSA-N
XLogP5.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 11430408) is (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is CC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCO3)c(C(F)(F)F)c1.
What is the InChIKey of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is LADKOBQJOCFCQU-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-14(2)31-16-4-5-17(20(12-16)24(25,26)27)15-10-18-19-13-28-7-6-21(19)29-8-3-9-30-22(11-15)23(18)29/h4-5,10-12,14,19,21,28H,3,6-9,13H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 432.49 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 11430408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).