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

C22H25ClFN3O2 — CID 155295412

IUPAC2-(2-chloro-5-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)Cc1cc(F)ccc1Cl
InChIInChI=1S/C22H25ClFN3O2/c1-13-18-3-2-4-19(15-10-25-26-11-15)20(18)9-17(12-28)27(13)22(29)8-14-7-16(24)5-6-21(14)23/h2-7,13,15,17,25-26,28H,8-12H2,1H3/t13-,17+/m0/s1
InChIKeyIMHLSCUBZAIQSG-SUMWQHHRSA-N
MW417.91 g/mol
LogP2.72
Rot. Bonds4

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

2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 155295412) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is 2-(2-chloro-5-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-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID155295412
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name2-(2-chloro-5-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)Cc1cc(F)ccc1Cl
InChIInChI=1S/C22H25ClFN3O2/c1-13-18-3-2-4-19(15-10-25-26-11-15)20(18)9-17(12-28)27(13)22(29)8-14-7-16(24)5-6-21(14)23/h2-7,13,15,17,25-26,28H,8-12H2,1H3/t13-,17+/m0/s1
InChIKeyIMHLSCUBZAIQSG-SUMWQHHRSA-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-5-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-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295332
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163241880
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-chlorophenyl)-1-(2,6-dimethylpiperazin-1-yl)ethanone
CID 63910205
(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 175451848
3-(azetidin-3-yl)-1-(2-chloro-5-fluorophenyl)butan-2-one
CID 102622242
2-(2-chloro-5-fluorophenyl)-1-cyclopropylethanone
CID 102617613
2-(2-chloro-5-fluorophenyl)-1-(3-chloro-2-fluorophenyl)ethanone
CID 102617677
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
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-2-fluorophenyl)propan-2-one
CID 102617799
2-(2-chloro-4-fluorophenyl)-1-[(2S,5S)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]ethanone
CID 99703393

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-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-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 155295412) is 2-(2-chloro-5-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-5-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-5-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)Cc1cc(F)ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is IMHLSCUBZAIQSG-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-13-18-3-2-4-19(15-10-25-26-11-15)20(18)9-17(12-28)27(13)22(29)8-14-7-16(24)5-6-21(14)23/h2-7,13,15,17,25-26,28H,8-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of 2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2-chloro-5-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-5-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 155295412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).