(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one

C28H31FN2O3 — CID 70821347

IUPAC(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one
SMILESCOc1cccc(COc2cc(F)cc(CCC[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C28H31FN2O3/c1-33-25-11-5-10-23(17-25)20-34-26-16-22(15-24(29)18-26)9-6-12-27-28(32)31(14-13-30-27)19-21-7-3-2-4-8-21/h2-5,7-8,10-11,15-18,27,30H,6,9,12-14,19-20H2,1H3/t27-/m0/s1
InChIKeyMORNGUCORJUQFX-MHZLTWQESA-N
MW462.57 g/mol
LogP4.74
Rot. Bonds10

About (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one

(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one (PubChem CID 70821347) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one
PubChem CID70821347
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one
SMILESCOc1cccc(COc2cc(F)cc(CCC[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1
InChIInChI=1S/C28H31FN2O3/c1-33-25-11-5-10-23(17-25)20-34-26-16-22(15-24(29)18-26)9-6-12-27-28(32)31(14-13-30-27)19-21-7-3-2-4-8-21/h2-5,7-8,10-11,15-18,27,30H,6,9,12-14,19-20H2,1H3/t27-/m0/s1
InChIKeyMORNGUCORJUQFX-MHZLTWQESA-N
XLogP4.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one with MolForge

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Related Compounds

N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(4-fluorophenyl)methoxy]phenyl]propan-2-yl]acetamide
CID 70327938
(3S)-1-benzyl-3-[(2S)-3-[3-[(3-ethyl-4-pyridinyl)methoxy]-5-fluorophenyl]-2-(prop-1-en-2-ylamino)propyl]piperazin-2-one
CID 70327950
N-[(2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]phenyl]propan-2-yl]acetamide
CID 70327943
(3S)-1-benzyl-3-ethylpiperazin-2-one
CID 45095306
3-[(3-methoxyphenyl)methyl]-1-methylpiperazin-2-one
CID 116817312
1-benzyl-3-(3-methoxyphenyl)azepan-2-one
CID 20565337
2-(4-benzyl-3-oxopiperazin-2-yl)-N-(4-methoxyphenyl)acetamide;hydrochloride
CID 110283203
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-(2-pyridin-3-ylethoxy)phenyl]-1-hydroxypropan-2-yl]acetamide
CID 11533720
3-(3-aminopropyl)-1-(2-phenylethyl)piperazin-2-one
CID 141062429
1-fluoro-3-(methoxymethyl)-5-phenylmethoxybenzene
CID 118070659
3-cyclopropyl-1-[(3-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64879252
7-methoxy-1-(3-phenylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 106778860

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one?
The IUPAC name of (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one (CID 70821347) is (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one?
The canonical SMILES for (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one is COc1cccc(COc2cc(F)cc(CCC[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)c1.
What is the InChIKey of (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one?
The InChIKey is MORNGUCORJUQFX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31FN2O3/c1-33-25-11-5-10-23(17-25)20-34-26-16-22(15-24(29)18-26)9-6-12-27-28(32)31(14-13-30-27)19-21-7-3-2-4-8-21/h2-5,7-8,10-11,15-18,27,30H,6,9,12-14,19-20H2,1H3/t27-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one?
(3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one has a molecular weight of 462.57 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[3-[3-fluoro-5-[(3-methoxyphenyl)methoxy]phenyl]propyl]piperazin-2-one is sourced from PubChem (CID 70821347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).