(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

C25H27F3N2O4 — CID 158060415

IUPAC(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
SMILESO=CC(F)(F)F.Oc1cc2c(cc1Nc1ccc3c(c1)OCO3)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C23H26N2O3.C2HF3O/c26-20-12-17-14(9-18-16-3-1-2-6-23(16,17)7-8-24-18)10-19(20)25-15-4-5-21-22(11-15)28-13-27-21;3-2(4,5)1-6/h4-5,10-12,16,18,24-26H,1-3,6-9,13H2;1H/t16-,18+,23+;/m1./s1
InChIKeyFKOOBVFAONTMTM-VTGQEPGKSA-N
MW476.50 g/mol
LogP4.96
Rot. Bonds2

About (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

(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 (PubChem CID 158060415) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158060415
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name(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
SMILESO=CC(F)(F)F.Oc1cc2c(cc1Nc1ccc3c(c1)OCO3)C[C@@H]1NCC[C@]23CCCC[C@H]13
InChIInChI=1S/C23H26N2O3.C2HF3O/c26-20-12-17-14(9-18-16-3-1-2-6-23(16,17)7-8-24-18)10-19(20)25-15-4-5-21-22(11-15)28-13-27-21;3-2(4,5)1-6/h4-5,10-12,16,18,24-26H,1-3,6-9,13H2;1H/t16-,18+,23+;/m1./s1
InChIKeyFKOOBVFAONTMTM-VTGQEPGKSA-N
XLogP4.96
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-(pyridin-2-ylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 123402373
(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
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
(1R,9R,10R)-5-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 66959799
(1R,9R,10R)-N-(2-methylpropyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 154215566
(1R,9R,10R)-N-benzyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 123485564
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 67519229
[(1S,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl adamantane-1-carboxylate
CID 59315788

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=CC(F)(F)F.Oc1cc2c(cc1Nc1ccc3c(c1)OCO3)C[C@@H]1NCC[C@]23CCCC[C@H]13.
What is the InChIKey of (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?
The InChIKey is FKOOBVFAONTMTM-VTGQEPGKSA-N. The full InChI is InChI=1S/C23H26N2O3.C2HF3O/c26-20-12-17-14(9-18-16-3-1-2-6-23(16,17)7-8-24-18)10-19(20)25-15-4-5-21-22(11-15)28-13-27-21;3-2(4,5)1-6/h4-5,10-12,16,18,24-26H,1-3,6-9,13H2;1H/t16-,18+,23+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 476.50 g/mol, XLogP of 4.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158060415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).