3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one

C22H21FN2O3 — CID 166284030

IUPAC3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one
SMILESCn1c(C(=O)N2CCCC(c3cccc(O)c3F)C2)cc2ccccc2c1=O
InChIInChI=1S/C22H21FN2O3/c1-24-18(12-14-6-2-3-8-17(14)21(24)27)22(28)25-11-5-7-15(13-25)16-9-4-10-19(26)20(16)23/h2-4,6,8-10,12,15,26H,5,7,11,13H2,1H3
InChIKeyMOVHTZJOBFNMES-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.40
Rot. Bonds2

About 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one

3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one (PubChem CID 166284030) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one
PubChem CID166284030
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one
SMILESCn1c(C(=O)N2CCCC(c3cccc(O)c3F)C2)cc2ccccc2c1=O
InChIInChI=1S/C22H21FN2O3/c1-24-18(12-14-6-2-3-8-17(14)21(24)27)22(28)25-11-5-7-15(13-25)16-9-4-10-19(26)20(16)23/h2-4,6,8-10,12,15,26H,5,7,11,13H2,1H3
InChIKeyMOVHTZJOBFNMES-UHFFFAOYSA-N
XLogP3.40
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 136541799
6-methyl-5-(3-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3504883
N-[2-[3-(2-fluoro-3-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166410798
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094
3-methyl-7-(2-methyl-1-oxoisoquinoline-3-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 154742530
2-[(3S)-1-(1-methylindole-2-carbonyl)piperidin-3-yl]acetamide
CID 95786373
3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97189430
[(3R)-1-(2-hydroxybenzoyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 95728859
[(3R)-1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 25289588
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
1,3-dimethyl-6-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]pyrimidine-2,4-dione
CID 125175514

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one?
The IUPAC name of 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one (CID 166284030) is 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one is Cn1c(C(=O)N2CCCC(c3cccc(O)c3F)C2)cc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one?
The InChIKey is MOVHTZJOBFNMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-24-18(12-14-6-2-3-8-17(14)21(24)27)22(28)25-11-5-7-15(13-25)16-9-4-10-19(26)20(16)23/h2-4,6,8-10,12,15,26H,5,7,11,13H2,1H3.
What are the key properties of 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one?
3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one has a molecular weight of 380.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-3-hydroxyphenyl)piperidine-1-carbonyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 166284030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).