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

C22H21F2N3O2 — CID 146192950

IUPAC2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C22H21F2N3O2/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/h2-7,10-11,13,15,28H,8-9,12H2,1H3,(H,25,26)/t13-,15+/m0/s1
InChIKeyGVLDIDULEXHOQZ-DZGCQCFKSA-N
MW397.43 g/mol
LogP3.40
Rot. Bonds4

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

2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 146192950) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID146192950
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C22H21F2N3O2/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/h2-7,10-11,13,15,28H,8-9,12H2,1H3,(H,25,26)/t13-,15+/m0/s1
InChIKeyGVLDIDULEXHOQZ-DZGCQCFKSA-N
XLogP3.40
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 146192950) is 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is GVLDIDULEXHOQZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C22H21F2N3O2/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/h2-7,10-11,13,15,28H,8-9,12H2,1H3,(H,25,26)/t13-,15+/m0/s1.
What are the key properties of 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 397.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1H-pyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 146192950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).