3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

C18H21FN4O — CID 126769234

IUPAC3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCc4cc(F)ccc4C3)C2=O)cn1
InChIInChI=1S/C18H21FN4O/c1-21-12-16(10-20-21)23-7-2-3-17(18(23)24)22-8-6-13-9-15(19)5-4-14(13)11-22/h4-5,9-10,12,17H,2-3,6-8,11H2,1H3
InChIKeyINXNMOUPTLHTMX-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.11
Rot. Bonds2

About 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 126769234) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID126769234
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCn1cc(N2CCCC(N3CCc4cc(F)ccc4C3)C2=O)cn1
InChIInChI=1S/C18H21FN4O/c1-21-12-16(10-20-21)23-7-2-3-17(18(23)24)22-8-6-13-9-15(19)5-4-14(13)11-22/h4-5,9-10,12,17H,2-3,6-8,11H2,1H3
InChIKeyINXNMOUPTLHTMX-UHFFFAOYSA-N
XLogP2.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 124623973
3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 126777765
(3S)-3-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 99820800
(3R)-3-(4-cyclopropylsulfonylpiperazin-1-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 97344654
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 111543883
(3R)-1-(1-methylpyrazol-4-yl)-3-(4-pyridin-4-ylpiperazin-1-yl)piperidin-2-one
CID 97075628
3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 122139738
3-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 86769476
3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
CID 75467811
(3R)-3-(6-methyl-2,3-dihydroindol-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 98565429
(3R)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
CID 97318018
(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
CID 97318019

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 126769234) is 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is Cn1cc(N2CCCC(N3CCc4cc(F)ccc4C3)C2=O)cn1.
What is the InChIKey of 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is INXNMOUPTLHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-21-12-16(10-20-21)23-7-2-3-17(18(23)24)22-8-6-13-9-15(19)5-4-14(13)11-22/h4-5,9-10,12,17H,2-3,6-8,11H2,1H3.
What are the key properties of 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 328.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 126769234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).