1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one

C24H26F2N2O3 — CID 58188858

IUPAC1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one
SMILESO=C1CN=C(CC2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C24H26F2N2O3/c25-21-6-5-18(12-22(21)26)31-15-17(29)14-28-9-7-16(8-10-28)11-23-19-3-1-2-4-20(19)24(30)13-27-23/h1-6,12,16-17,29H,7-11,13-15H2
InChIKeyROFQKZHHVSSPDR-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.49
Rot. Bonds7

About 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one

1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one (PubChem CID 58188858) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one
PubChem CID58188858
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one
SMILESO=C1CN=C(CC2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc21
InChIInChI=1S/C24H26F2N2O3/c25-21-6-5-18(12-22(21)26)31-15-17(29)14-28-9-7-16(8-10-28)11-23-19-3-1-2-4-20(19)24(30)13-27-23/h1-6,12,16-17,29H,7-11,13-15H2
InChIKeyROFQKZHHVSSPDR-UHFFFAOYSA-N
XLogP3.49
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one with MolForge

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Related Compounds

1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093
1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041912
4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one
CID 11676015
1-(4-benzylpiperidin-1-yl)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol;hydrochloride
CID 16806975
1-(4-benzylpiperidin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol chloride
CID 53313606
methyl 4-[3-(4-benzylpiperidin-1-yl)-2-hydroxypropoxy]benzoate chloride
CID 46863809
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
(2S)-1-[4-(9H-fluoren-9-yl)piperazin-1-yl]-3-[4-[(2S)-3-[4-(9H-fluoren-9-yl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 94249691
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
1-(3-aminophenoxy)-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43364555
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
1-(3,4-dimethylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol chloride
CID 21237821

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one?
The IUPAC name of 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one (CID 58188858) is 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one is O=C1CN=C(CC2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc21.
What is the InChIKey of 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one?
The InChIKey is ROFQKZHHVSSPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c25-21-6-5-18(12-22(21)26)31-15-17(29)14-28-9-7-16(8-10-28)11-23-19-3-1-2-4-20(19)24(30)13-27-23/h1-6,12,16-17,29H,7-11,13-15H2.
What are the key properties of 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one?
1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one has a molecular weight of 428.48 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 58188858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).