(1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C24H21F6NO3 — CID 171347138

About (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 171347138) has the molecular formula C24H21F6NO3 and a molecular weight of 485.42 g/mol. Its IUPAC name is (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• PubChem CID: 171347138
• Molecular Formula: C24H21F6NO3
• Molecular Weight: 485.42 g/mol
• Exact Mass: 485.14
• IUPAC Name: (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
• SMILES: COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
• InChI: InChI=1S/C24H21F6NO3/c1-33-18-3-2-13-12-31(16-9-14(23(25,26)27)8-15(10-16)24(28,29)30)7-6-22-5-4-17(32)11-19(22)34-21(18)20(13)22/h2-5,8-10,17,19,32H,6-7,11-12H2,1H3/t17-,19-,22-/m0/s1
• InChIKey: BSPDXWSTDMDCET-JLMWRMLUSA-N
• XLogP: 5.46
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 171347138) is (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.

What is the InChIKey of (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

The InChIKey is BSPDXWSTDMDCET-JLMWRMLUSA-N. The full InChI is InChI=1S/C24H21F6NO3/c1-33-18-3-2-13-12-31(16-9-14(23(25,26)27)8-15(10-16)24(28,29)30)7-6-22-5-4-17(32)11-19(22)34-21(18)20(13)22/h2-5,8-10,17,19,32H,6-7,11-12H2,1H3/t17-,19-,22-/m0/s1.

What are the key properties of (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?

(1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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 485.42 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,12S,14R)-4-[3,5-bis(trifluoromethyl)phenyl]-9-methoxy-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 171347138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).