2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H25ClFN3O2 — CID 155295332

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(C3CNNC3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H25ClFN3O2/c1-13-16-4-2-5-17(14-10-25-26-11-14)18(16)8-15(12-28)27(13)22(29)9-19-20(23)6-3-7-21(19)24/h2-7,13-15,25-26,28H,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyNZWMANNOQWFFOX-DZGCQCFKSA-N
MW417.91 g/mol
LogP2.72
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 155295332) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID155295332
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(C3CNNC3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H25ClFN3O2/c1-13-16-4-2-5-17(14-10-25-26-11-14)18(16)8-15(12-28)27(13)22(29)9-19-20(23)6-3-7-21(19)24/h2-7,13-15,25-26,28H,8-12H2,1H3/t13-,15+/m0/s1
InChIKeyNZWMANNOQWFFOX-DZGCQCFKSA-N
XLogP2.72
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295412
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-6-fluoro-3-(hydroxymethyl)-5-[(1R)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170422613
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
CID 146035883
1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 169093053
1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 169093064
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164529892
2-(2-chloro-6-fluorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705208
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
N-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-4-pyrazolidin-4-ylbenzamide
CID 131636009
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 155295332) is 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc(C3CNNC3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is NZWMANNOQWFFOX-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-13-16-4-2-5-17(14-10-25-26-11-14)18(16)8-15(12-28)27(13)22(29)9-19-20(23)6-3-7-21(19)24/h2-7,13-15,25-26,28H,8-12H2,1H3/t13-,15+/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 417.91 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 155295332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).