2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H25FN2O — CID 156525395

IUPAC2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESNC12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C(C1)C2
InChIInChI=1S/C23H25FN2O/c24-19-7-5-16(6-8-19)22-20-4-2-1-3-15(20)9-10-26(22)21(27)11-17-12-23(25)13-18(17)14-23/h1-8,17-18,22H,9-14,25H2/t17?,18?,22-,23?/m0/s1
InChIKeyTZJHIBUHTVRMEW-POMUYWAGSA-N
MW364.46 g/mol
LogP3.82
Rot. Bonds3

About 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 156525395) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID156525395
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESNC12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C(C1)C2
InChIInChI=1S/C23H25FN2O/c24-19-7-5-16(6-8-19)22-20-4-2-1-3-15(20)9-10-26(22)21(27)11-17-12-23(25)13-18(17)14-23/h1-8,17-18,22H,9-14,25H2/t17?,18?,22-,23?/m0/s1
InChIKeyTZJHIBUHTVRMEW-POMUYWAGSA-N
XLogP3.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156525519
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156506046
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 167547901
2-[(2S,5R)-5-(1-aminoethenyl)oxolan-2-yl]-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163401965
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(2S)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]ethanone
CID 155397446
[(2S,5S)-2-amino-5-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175749309
(3,4-difluorophenyl)-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095527

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 156525395) is 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is NC12CC(CC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)C(C1)C2.
What is the InChIKey of 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is TZJHIBUHTVRMEW-POMUYWAGSA-N. The full InChI is InChI=1S/C23H25FN2O/c24-19-7-5-16(6-8-19)22-20-4-2-1-3-15(20)9-10-26(22)21(27)11-17-12-23(25)13-18(17)14-23/h1-8,17-18,22H,9-14,25H2/t17?,18?,22-,23?/m0/s1.
What are the key properties of 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 364.46 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 156525395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).