2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid

C21H23F3N2O4 — CID 22866647

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc3c2C(CCC3)C(=O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H22N2O2.C2HF3O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20;3-2(4,5)1(6)7/h1,3,5,12,15-16H,2,4,6-11H2;(H,6,7)/t15?,16-;/m1./s1
InChIKeyRKHMZCYQMCYVJH-NPSJIHRQSA-N
MW424.42 g/mol
LogP2.82
Rot. Bonds1

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 22866647) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID22866647
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2cccc3c2C(CCC3)C(=O)N1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C19H22N2O2.C2HF3O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20;3-2(4,5)1(6)7/h1,3,5,12,15-16H,2,4,6-11H2;(H,6,7)/t15?,16-;/m1./s1
InChIKeyRKHMZCYQMCYVJH-NPSJIHRQSA-N
XLogP2.82
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Palonosetron
CID 6337614
Palonosetron Hydrochloride
CID 6918303
Palonosetron, (3aR)-
CID 148211
2-(1-Azabicyclo[2.2.2]octan-3-yl)-5-ethyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 18988173
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5-methyl-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264715
(3aR)-2-(1-azabicyclo[2.2.2]octan-3-yl)-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 45264970
N-(quinuclidin-3-yl)-1,8-naphthalimide
CID 10040803
(R,R)-Palonosetron Hydrochloride
CID 18651160
Palonosetron hydrochloride, (3R)-
CID 18651161
(R)-2-(1-Aza-bicyclo[2.2.2]oct-3-yl)-benzo[de]isoquinoline-1,3-dione
CID 10267152
2-(1-Azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
6,13-Bis[2-(4-methylpiperazin-1-yl)ethyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 168269788

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid (CID 22866647) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2cccc3c2C(CCC3)C(=O)N1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is RKHMZCYQMCYVJH-NPSJIHRQSA-N. The full InChI is InChI=1S/C19H22N2O2.C2HF3O2/c22-18-14-5-1-3-13-4-2-6-15(17(13)14)19(23)21(18)16-11-20-9-7-12(16)8-10-20;3-2(4,5)1(6)7/h1,3,5,12,15-16H,2,4,6-11H2;(H,6,7)/t15?,16-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 424.42 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydrobenzo[de]isoquinoline-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22866647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).