[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H23FN2O2 — CID 156506046

IUPAC[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESNC1(CO)CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O2/c22-17-7-5-15(6-8-17)19-18-4-2-1-3-14(18)9-10-24(19)20(26)16-11-21(23,12-16)13-25/h1-8,16,19,25H,9-13,23H2/t16?,19-,21?/m0/s1
InChIKeyUOVRDIJXGUIKNH-BSLVTKGXSA-N
MW354.43 g/mol
LogP2.40
Rot. Bonds3

About [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 156506046) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID156506046
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESNC1(CO)CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN2O2/c22-17-7-5-15(6-8-17)19-18-4-2-1-3-14(18)9-10-24(19)20(26)16-11-21(23,12-16)13-25/h1-8,16,19,25H,9-13,23H2/t16?,19-,21?/m0/s1
InChIKeyUOVRDIJXGUIKNH-BSLVTKGXSA-N
XLogP2.40
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone 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)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(1-hydroxyethenyl)-3-nitrocyclobutyl]methanone
CID 156795915
(3R)-3-amino-5-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolane-3-carboxylic acid
CID 175484973
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;pyrrolidine-1-carboxylic acid
CID 175596700
1,3-dioxan-2-yl-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 167111442
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451487
[(2S)-3,6-dihydro-2H-pyran-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401898
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 156506046) is [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is NC1(CO)CC(C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1.
What is the InChIKey of [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UOVRDIJXGUIKNH-BSLVTKGXSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-7-5-15(6-8-17)19-18-4-2-1-3-14(18)9-10-24(19)20(26)16-11-21(23,12-16)13-25/h1-8,16,19,25H,9-13,23H2/t16?,19-,21?/m0/s1.
What are the key properties of [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 354.43 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(hydroxymethyl)cyclobutyl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 156506046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).