(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

C24H25F3N2O3 — CID 158001814

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-4,10-diol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12
InChIInChI=1S/C22H24N2O2.C2HF3O/c25-12-4-5-17-14(9-12)20-13-10-18-15-3-1-2-6-22(15,7-8-23-18)16(13)11-19(26)21(20)24-17;3-2(4,5)1-6/h4-5,9,11,15,18,23-26H,1-3,6-8,10H2;1H/t15-,18+,22+;/m1./s1
InChIKeyFDVAAXVNPQEUCH-FXWMAGKJSA-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-4,10-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-4,10-diol;2,2,2-trifluoroacetaldehyde (PubChem CID 158001814) 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-4,10-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-4,10-diol;2,2,2-trifluoroacetaldehyde
PubChem CID158001814
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-4,10-diol;2,2,2-trifluoroacetaldehyde
SMILESO=CC(F)(F)F.Oc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12
InChIInChI=1S/C22H24N2O2.C2HF3O/c25-12-4-5-17-14(9-12)20-13-10-18-15-3-1-2-6-22(15,7-8-23-18)16(13)11-19(26)21(20)24-17;3-2(4,5)1-6/h4-5,9,11,15,18,23-26H,1-3,6-8,10H2;1H/t15-,18+,22+;/m1./s1
InChIKeyFDVAAXVNPQEUCH-FXWMAGKJSA-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-4,10-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
(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
CID 127032208
(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,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
(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
(1S,17S,18S)-6,13,25-triazahexacyclo[15.5.3.01,18.02,15.05,14.07,12]pentacosa-2(15),3,5,7,9,11,13-heptaen-4-ol;2,2,2-trifluoroacetic acid
CID 136049454
(1R,13S)-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 172029067

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-4,10-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-4,10-diol;2,2,2-trifluoroacetaldehyde (CID 158001814) 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-4,10-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-4,10-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-4,10-diol;2,2,2-trifluoroacetaldehyde is O=CC(F)(F)F.Oc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[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-4,10-diol;2,2,2-trifluoroacetaldehyde?
The InChIKey is FDVAAXVNPQEUCH-FXWMAGKJSA-N. The full InChI is InChI=1S/C22H24N2O2.C2HF3O/c25-12-4-5-17-14(9-12)20-13-10-18-15-3-1-2-6-22(15,7-8-23-18)16(13)11-19(26)21(20)24-17;3-2(4,5)1-6/h4-5,9,11,15,18,23-26H,1-3,6-8,10H2;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(12),8,10,13-hexaene-4,10-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-4,10-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-4,10-diol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).