2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol

C23H25F2N3O — CID 30852306

IUPAC2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cccc3cnccc23)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O/c24-22-5-4-17(12-23(22)25)14-28-10-9-27(16-20(28)7-11-29)15-19-3-1-2-18-13-26-8-6-21(18)19/h1-6,8,12-13,20,29H,7,9-11,14-16H2/t20-/m0/s1
InChIKeyDUBUOPIHLUMKOE-FQEVSTJZSA-N
MW397.47 g/mol
LogP3.58
Rot. Bonds6

About 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol

2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol (PubChem CID 30852306) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
PubChem CID30852306
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
SMILESOCC[C@H]1CN(Cc2cccc3cnccc23)CCN1Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H25F2N3O/c24-22-5-4-17(12-23(22)25)14-28-10-9-27(16-20(28)7-11-29)15-19-3-1-2-18-13-26-8-6-21(18)19/h1-6,8,12-13,20,29H,7,9-11,14-16H2/t20-/m0/s1
InChIKeyDUBUOPIHLUMKOE-FQEVSTJZSA-N
XLogP3.58
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol (CID 30852306) is 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol is OCC[C@H]1CN(Cc2cccc3cnccc23)CCN1Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol?
The InChIKey is DUBUOPIHLUMKOE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25F2N3O/c24-22-5-4-17(12-23(22)25)14-28-10-9-27(16-20(28)7-11-29)15-19-3-1-2-18-13-26-8-6-21(18)19/h1-6,8,12-13,20,29H,7,9-11,14-16H2/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol?
2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol has a molecular weight of 397.47 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 30852306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).