(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C23H22F3NO3 — CID 171349041

IUPAC(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H22F3NO3/c1-29-18-6-5-14-13-27(16-4-2-3-15(11-16)23(24,25)26)10-9-22-8-7-17(28)12-19(22)30-21(18)20(14)22/h2-8,11,17,19,28H,9-10,12-13H2,1H3/t17-,19-,22-/m0/s1
InChIKeyTTZACHZBCWNVMR-JLMWRMLUSA-N
MW417.43 g/mol
LogP4.44
Rot. Bonds2

About (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 171349041) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID171349041
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H22F3NO3/c1-29-18-6-5-14-13-27(16-4-2-3-15(11-16)23(24,25)26)10-9-22-8-7-17(28)12-19(22)30-21(18)20(14)22/h2-8,11,17,19,28H,9-10,12-13H2,1H3/t17-,19-,22-/m0/s1
InChIKeyTTZACHZBCWNVMR-JLMWRMLUSA-N
XLogP4.44
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-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 (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 171349041) is (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is TTZACHZBCWNVMR-JLMWRMLUSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-29-18-6-5-14-13-27(16-4-2-3-15(11-16)23(24,25)26)10-9-22-8-7-17(28)12-19(22)30-21(18)20(14)22/h2-8,11,17,19,28H,9-10,12-13H2,1H3/t17-,19-,22-/m0/s1.
What are the key properties of (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 417.43 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-9-methoxy-4-[3-(trifluoromethyl)phenyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 171349041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).