(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde

C24H25F3N2O3 — CID 158646453

IUPAC(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1cccc2c1[nH]c1c(O)cc3c(c12)C[C@@H]1NCC[C@]32CCCC[C@H]12
InChIInChI=1S/C22H24N2O2.C2HF3O/c25-17-6-3-4-12-19-13-10-16-14-5-1-2-7-22(14,8-9-23-16)15(13)11-18(26)21(19)24-20(12)17;3-2(4,5)1-6/h3-4,6,11,14,16,23-26H,1-2,5,7-10H2;1H/t14-,16+,22+;/m1./s1
InChIKeyIBALFUSWGFZHEM-PLMUYQPBSA-N
MW446.47 g/mol
LogP4.83
Rot. Bonds

About (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde (PubChem CID 158646453) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 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(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde
PubChem CID158646453
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1cccc2c1[nH]c1c(O)cc3c(c12)C[C@@H]1NCC[C@]32CCCC[C@H]12
InChIInChI=1S/C22H24N2O2.C2HF3O/c25-17-6-3-4-12-19-13-10-16-14-5-1-2-7-22(14,8-9-23-16)15(13)11-18(26)21(19)24-20(12)17;3-2(4,5)1-6/h3-4,6,11,14,16,23-26H,1-2,5,7-10H2;1H/t14-,16+,22+;/m1./s1
InChIKeyIBALFUSWGFZHEM-PLMUYQPBSA-N
XLogP4.83
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720553
(1S,13R,14R)-24-(cyclobutylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720646
(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720745
(1R,13S,14S)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19-diol
CID 127033399
(1S,13R)-1,12,12-trimethyl-17-propan-2-yl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene-8,18-diol
CID 71458444
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,10-diol;2,2,2-trifluoroacetaldehyde
CID 158001814
(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
(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
CID 160921505
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetic acid
CID 54588693
(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-trifluoroacetic acid
CID 54588695
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,10-diol;2,2,2-trifluoroacetic acid
CID 54588697
(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid
CID 54588699

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(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde (CID 158646453) is (1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.Oc1cccc2c1[nH]c1c(O)cc3c(c12)C[C@@H]1NCC[C@]32CCCC[C@H]12.
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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde?
The InChIKey is IBALFUSWGFZHEM-PLMUYQPBSA-N. The full InChI is InChI=1S/C22H24N2O2.C2HF3O/c25-17-6-3-4-12-19-13-10-16-14-5-1-2-7-22(14,8-9-23-16)15(13)11-18(26)21(19)24-20(12)17;3-2(4,5)1-6/h3-4,6,11,14,16,23-26H,1-2,5,7-10H2;1H/t14-,16+,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(12),8,10,13-hexaene-4,8-diol;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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde has a molecular weight of 446.47 g/mol, XLogP of 4.83, 0 rotatable bonds, 4 hydrogen bond donors, and 4 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(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158646453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).