5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C27H30FN3O2 — CID 167257458

IUPAC5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C)c(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H30FN3O2/c1-17-3-5-19(13-24(17)28)15-30-11-9-20(10-12-30)21-6-7-23-22(14-21)16-31(27(23)33)25-8-4-18(2)29-26(25)32/h3,5-7,13-14,20,25H,2,4,8-12,15-16H2,1H3,(H,29,32)
InChIKeyNHWDXRRSRYXKTH-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.26
Rot. Bonds4

About 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167257458) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID167257458
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C)c(F)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H30FN3O2/c1-17-3-5-19(13-24(17)28)15-30-11-9-20(10-12-30)21-6-7-23-22(14-21)16-31(27(23)33)25-8-4-18(2)29-26(25)32/h3,5-7,13-14,20,25H,2,4,8-12,15-16H2,1H3,(H,29,32)
InChIKeyNHWDXRRSRYXKTH-UHFFFAOYSA-N
XLogP4.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167258222
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-3H-isoindol-1-one
CID 138577794
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-[6-[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577783
3-[6-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142562559
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155007511
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-[6-[1-[[3-[(5-fluoro-2-pyridinyl)amino]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293554
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
5-[(1S,5R)-9-benzyl-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165091066

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167257458) is 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(C)c(F)c5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is NHWDXRRSRYXKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-17-3-5-19(13-24(17)28)15-30-11-9-20(10-12-30)21-6-7-23-22(14-21)16-31(27(23)33)25-8-4-18(2)29-26(25)32/h3,5-7,13-14,20,25H,2,4,8-12,15-16H2,1H3,(H,29,32).
What are the key properties of 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167257458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).