4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

C24H27FN2O2 — CID 67743092

IUPAC4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccccc4C)CC3)c(F)c12
InChIInChI=1S/C24H27FN2O2/c1-3-17-14-26-24(28)20-8-9-21(23(25)22(17)20)29-19-10-12-27(13-11-19)15-18-7-5-4-6-16(18)2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28)
InChIKeyNAPMYDYJVBLTOG-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.58
Rot. Bonds5

About 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 67743092) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID67743092
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCCc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccccc4C)CC3)c(F)c12
InChIInChI=1S/C24H27FN2O2/c1-3-17-14-26-24(28)20-8-9-21(23(25)22(17)20)29-19-10-12-27(13-11-19)15-18-7-5-4-6-16(18)2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28)
InChIKeyNAPMYDYJVBLTOG-UHFFFAOYSA-N
XLogP4.58
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile
CID 166265313
4-ethyl-5-piperidin-4-yloxy-2H-isoquinolin-1-one
CID 10265259
6-[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
CID 67731946
1-[(3-cyclopropyloxy-2-fluorophenyl)methyl]-4-methoxypiperidine
CID 138034260
6-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-4-ethyl-5-fluoro-2H-isoquinolin-1-one;6-[1-(cyclopropylmethyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one;4-ethyl-6-(1-ethylpiperidin-4-yl)oxy-7-fluoro-2H-isoquinolin-1-one;4-ethyl-7-fluoro-6-[1-(3-methylbutyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;4-ethyl-7-fluoro-6-[1-(2-methylpropyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;4-ethyl-5-fluoro-6-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;4-ethyl-7-fluoro-6-(1-propan-2-ylpiperidin-4-yl)oxy-2H-isoquinolin-1-one;4-ethyl-7-fluoro-6-(1-propylpiperidin-4-yl)oxy-2H-isoquinolin-1-one
CID 160955187
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
6-[1-(3,3-difluorobutyl)piperidin-4-yl]oxy-4-ethyl-7-fluoro-2H-isoquinolin-1-one
CID 67731944
1-(2-ethylphenyl)-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 55866339
[2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 42191016
N-[(2R)-3-[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-fluoro-1-oxo-2H-isoquinoline-4-carboxamide
CID 59296002
1-cyclopentyloxy-2-fluoro-3-methylbenzene
CID 103942608
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 67743092) is 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is CCc1c[nH]c(=O)c2ccc(OC3CCN(Cc4ccccc4C)CC3)c(F)c12.
What is the InChIKey of 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is NAPMYDYJVBLTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-3-17-14-26-24(28)20-8-9-21(23(25)22(17)20)29-19-10-12-27(13-11-19)15-18-7-5-4-6-16(18)2/h4-9,14,19H,3,10-13,15H2,1-2H3,(H,26,28).
What are the key properties of 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 394.49 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 67743092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).