(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid

C19H24F3NO4 — CID 50914784

IUPAC(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIInChI=1S/C17H23NO2.C2HF3O2/c19-10-12-7-11-8-15-13-3-1-2-4-17(13,5-6-18-15)14(11)9-16(12)20;3-2(4,5)1(6)7/h7,9,13,15,18-20H,1-6,8,10H2;(H,6,7)/t13-,15+,17+;/m1./s1
InChIKeyUNOBDENWFDHBFG-GGKYQYESSA-N
MW387.40 g/mol
LogP2.86
Rot. Bonds1

About (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid

(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 50914784) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
PubChem CID50914784
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3
InChIInChI=1S/C17H23NO2.C2HF3O2/c19-10-12-7-11-8-15-13-3-1-2-4-17(13,5-6-18-15)14(11)9-16(12)20;3-2(4,5)1(6)7/h7,9,13,15,18-20H,1-6,8,10H2;(H,6,7)/t13-,15+,17+;/m1./s1
InChIKeyUNOBDENWFDHBFG-GGKYQYESSA-N
XLogP2.86
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1S,9S,10S)-5-pyrrolidin-1-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 161068856
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 3,3-dimethylbutanoate;2,2,2-trifluoroacetic acid
CID 42608626
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 134490421
(1S,9S,10S)-5-(3-fluoro-2-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 50913026
(1R,9R,10R)-5-(4-methylpiperazin-1-yl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123488289
(1S,9S,10S)-5-(4-aminoanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 159010235
4-[[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]amino]benzene-1,3-diol
CID 66960731
(1S,9S,10S)-5-(1,3-benzodioxol-5-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetaldehyde
CID 158060415

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid (CID 50914784) is (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cc2c(cc1O)[C@]13CCCC[C@@H]1[C@H](C2)NCC3.
What is the InChIKey of (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is UNOBDENWFDHBFG-GGKYQYESSA-N. The full InChI is InChI=1S/C17H23NO2.C2HF3O2/c19-10-12-7-11-8-15-13-3-1-2-4-17(13,5-6-18-15)14(11)9-16(12)20;3-2(4,5)1(6)7/h7,9,13,15,18-20H,1-6,8,10H2;(H,6,7)/t13-,15+,17+;/m1./s1.
What are the key properties of (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid?
(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 387.40 g/mol, XLogP of 2.86, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 50914784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).