(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one

C21H23FN2O2 — CID 99945587

IUPAC(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one
SMILESCOc1cc2c(cc1CN1CCNC(=O)[C@@H]1c1cccc(F)c1)CCC2
InChIInChI=1S/C21H23FN2O2/c1-26-19-12-15-5-2-4-14(15)10-17(19)13-24-9-8-23-21(25)20(24)16-6-3-7-18(22)11-16/h3,6-7,10-12,20H,2,4-5,8-9,13H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyNYJYICIOLKPLFS-FQEVSTJZSA-N
MW354.43 g/mol
LogP3.00
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one

(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one (PubChem CID 99945587) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one
PubChem CID99945587
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one
SMILESCOc1cc2c(cc1CN1CCNC(=O)[C@@H]1c1cccc(F)c1)CCC2
InChIInChI=1S/C21H23FN2O2/c1-26-19-12-15-5-2-4-14(15)10-17(19)13-24-9-8-23-21(25)20(24)16-6-3-7-18(22)11-16/h3,6-7,10-12,20H,2,4-5,8-9,13H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyNYJYICIOLKPLFS-FQEVSTJZSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one with MolForge

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Related Compounds

(3R)-3-(3-fluorophenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-2-one
CID 125170348
N-(2,3-dihydro-1H-inden-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 118772653
3-(3-fluorophenyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-2-one
CID 74248815
3-(3-fluorophenyl)-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 45180573
2-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586
3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 56884989
3-(4-fluorophenyl)-4-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]piperazin-2-one
CID 135118287
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
3-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;hydrochloride
CID 120768575
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one (CID 99945587) is (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one is COc1cc2c(cc1CN1CCNC(=O)[C@@H]1c1cccc(F)c1)CCC2.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one?
The InChIKey is NYJYICIOLKPLFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-26-19-12-15-5-2-4-14(15)10-17(19)13-24-9-8-23-21(25)20(24)16-6-3-7-18(22)11-16/h3,6-7,10-12,20H,2,4-5,8-9,13H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one?
(3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 99945587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).