2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H22Cl2FN3O2 — CID 138521659

IUPAC2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(C(C)(O)CF)c2CCN1C(=O)Cc1c(Cl)ccc2n[nH]c(Cl)c12
InChIInChI=1S/C22H22Cl2FN3O2/c1-12-13-4-3-5-16(22(2,30)11-25)14(13)8-9-28(12)19(29)10-15-17(23)6-7-18-20(15)21(24)27-26-18/h3-7,12,30H,8-11H2,1-2H3,(H,26,27)/t12-,22?/m0/s1
InChIKeyYSQXPGUIHWLBEI-BJDAYTSDSA-N
MW450.34 g/mol
LogP4.74
Rot. Bonds4

About 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 138521659) has the molecular formula C22H22Cl2FN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID138521659
Molecular FormulaC22H22Cl2FN3O2
Molecular Weight450.34 g/mol
Exact Mass449.11
IUPAC Name2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(C(C)(O)CF)c2CCN1C(=O)Cc1c(Cl)ccc2n[nH]c(Cl)c12
InChIInChI=1S/C22H22Cl2FN3O2/c1-12-13-4-3-5-16(22(2,30)11-25)14(13)8-9-28(12)19(29)10-15-17(23)6-7-18-20(15)21(24)27-26-18/h3-7,12,30H,8-11H2,1-2H3,(H,26,27)/t12-,22?/m0/s1
InChIKeyYSQXPGUIHWLBEI-BJDAYTSDSA-N
XLogP4.74
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-[(2S)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 138521666
2-[3,5-dichloro-2-(hydroxymethyl)-4-pyridinyl]-1-[(1S)-5-[(2R)-1-fluoro-2-hydroxypropan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163283036
(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinoline-5-carbaldehyde
CID 121272956
1-[(1S)-5-amino-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121272965
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
1-[(1S)-5-(2-aminoethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 121273096
2-(2,6-dichlorophenyl)-1-[(1S)-1-methyl-5-propan-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272914
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121279040
[[2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 154971867
[[(1S)-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-methyl-oxo-λ6-sulfanylidene]cyanamide
CID 121273038
3-chloro-2-[2-[(1S)-1-methyl-5-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]benzonitrile
CID 121273074

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 138521659) is 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc(C(C)(O)CF)c2CCN1C(=O)Cc1c(Cl)ccc2n[nH]c(Cl)c12.
What is the InChIKey of 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YSQXPGUIHWLBEI-BJDAYTSDSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2/c1-12-13-4-3-5-16(22(2,30)11-25)14(13)8-9-28(12)19(29)10-15-17(23)6-7-18-20(15)21(24)27-26-18/h3-7,12,30H,8-11H2,1-2H3,(H,26,27)/t12-,22?/m0/s1.
What are the key properties of 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 450.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2H-indazol-4-yl)-1-[(1S)-5-(1-fluoro-2-hydroxypropan-2-yl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 138521659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).