N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide

C24H26FN3O2 — CID 155397621

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide
SMILESO=C(NC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-28(22)24(30)23(29)26-21-15-27-12-9-17(21)10-13-27/h1-8,17,21-22H,9-15H2,(H,26,29)/t21?,22-/m0/s1
InChIKeyQYTFKTYPEWIGLV-KEKNWZKVSA-N
MW407.49 g/mol
LogP2.51
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide (PubChem CID 155397621) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide
PubChem CID155397621
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide
SMILESO=C(NC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-28(22)24(30)23(29)26-21-15-27-12-9-17(21)10-13-27/h1-8,17,21-22H,9-15H2,(H,26,29)/t21?,22-/m0/s1
InChIKeyQYTFKTYPEWIGLV-KEKNWZKVSA-N
XLogP2.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
2-[2-(4-Phenylpiperidin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24771951
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534
(3R)-7-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355237
(3R)-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-7-fluoro-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355604
2-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 134474664
Praziquanamine
CID 6453168
2-(4-benzylpiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095180
(3R,6S,7S,9aS)-3-benzyl-7-methyl-6-phenyl-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 6636370
[4-phenyl-1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-piperidin-2-ylmethanone
CID 45488822

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide (CID 155397621) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide is O=C(NC1CN2CCC1CC2)C(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide?
The InChIKey is QYTFKTYPEWIGLV-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H26FN3O2/c25-19-7-5-18(6-8-19)22-20-4-2-1-3-16(20)11-14-28(22)24(30)23(29)26-21-15-27-12-9-17(21)10-13-27/h1-8,17,21-22H,9-15H2,(H,26,29)/t21?,22-/m0/s1.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide has a molecular weight of 407.49 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetamide is sourced from PubChem (CID 155397621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).