(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde

C24H25F3N2O2 — CID 158927695

About (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde

(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 158927695) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158927695
• Molecular Formula: C24H25F3N2O2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.19
• IUPAC Name: (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
• SMILES: O=CC(F)(F)F.Oc1cc2c(c3c1[nH]c1ccccc13)C[C@@H]1NCC[C@]23CCCC[C@H]13
• InChI: InChI=1S/C22H24N2O.C2HF3O/c25-19-12-16-14(20-13-5-1-2-7-17(13)24-21(19)20)11-18-15-6-3-4-8-22(15,16)9-10-23-18;3-2(4,5)1-6/h1-2,5,7,12,15,18,23-25H,3-4,6,8-11H2;1H/t15-,18+,22+;/m1./s1
• InChIKey: JIQLYMXNNZERSL-FXWMAGKJSA-N
• XLogP: 5.12
• TPSA: 65.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde (CID 158927695) is (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.Oc1cc2c(c3c1[nH]c1ccccc13)C[C@@H]1NCC[C@]23CCCC[C@H]13.

What is the InChIKey of (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

The InChIKey is JIQLYMXNNZERSL-FXWMAGKJSA-N. The full InChI is InChI=1S/C22H24N2O.C2HF3O/c25-19-12-16-14(20-13-5-1-2-7-17(13)24-21(19)20)11-18-15-6-3-4-8-22(15,16)9-10-23-18;3-2(4,5)1-6/h1-2,5,7,12,15,18,23-25H,3-4,6,8-11H2;1H/t15-,18+,22+;/m1./s1.

What are the key properties of (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde?

(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 430.47 g/mol, XLogP of 5.12, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158927695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).