7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C22H21F3N2O2 — CID 23156872

IUPAC7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCCCC3CO)cc12
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,28H,3-5,10,13H2,(H,26,29)
InChIKeyQLMBXMJBFOJCDW-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.57
Rot. Bonds3

About 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 23156872) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID23156872
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCCCC3CO)cc12
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,28H,3-5,10,13H2,(H,26,29)
InChIKeyQLMBXMJBFOJCDW-UHFFFAOYSA-N
XLogP4.57
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682559
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 11853419
(5S)-5-(2-hydroxyethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854455
5-[(3-hydroxypiperidin-1-yl)methyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682485
7-[5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 141261717
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 23156870
(5S)-5-(4-hydroxypiperidine-1-carbonyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855497
(5S)-5-(3-hydroxypenta-1,4-dien-3-yl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 68682810
1,3-bis(2-hydroxyethoxy)propan-2-yl [2-hydroxy-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 163765704
7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride
CID 68687521

Frequently Asked Questions

What is the IUPAC name of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 23156872) is 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCCCC3CO)cc12.
What is the InChIKey of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is QLMBXMJBFOJCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)19-7-2-1-6-17(19)20-11-14-8-9-15(12-18(14)21(29)26-20)27-10-4-3-5-16(27)13-28/h1-2,6-9,11-12,16,28H,3-5,10,13H2,(H,26,29).
What are the key properties of 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 402.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(hydroxymethyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 23156872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).