5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

C18H21FN2O2 — CID 157204603

IUPAC5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3cc(C(C)(C)C)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H21FN2O2/c1-10-5-6-15(16(22)20-10)21-9-11-7-13(18(2,3)4)14(19)8-12(11)17(21)23/h7-8,15H,1,5-6,9H2,2-4H3,(H,20,22)/t15-/m0/s1
InChIKeyXQVXKLVWQFKYFH-HNNXBMFYSA-N
MW316.38 g/mol
LogP2.87
Rot. Bonds1

About 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one

5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (PubChem CID 157204603) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
PubChem CID157204603
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
SMILESC=C1CC[C@H](N2Cc3cc(C(C)(C)C)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H21FN2O2/c1-10-5-6-15(16(22)20-10)21-9-11-7-13(18(2,3)4)14(19)8-12(11)17(21)23/h7-8,15H,1,5-6,9H2,2-4H3,(H,20,22)/t15-/m0/s1
InChIKeyXQVXKLVWQFKYFH-HNNXBMFYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(6-tert-butyl-5-fluoro-3-oxo-1H-isoindol-2-yl)cyclohexane-1,3-dione
CID 158282568
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015
5-tert-butyl-4-chloro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158005992
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonitrile
CID 159442512
3-(7-tert-butyl-2,3-dihydroindol-1-yl)-6-methylidenepiperidin-2-one
CID 170079417
2-(4-tert-butylphenyl)-2,2-difluoro-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 118653799
3-[5-(dimethylamino)-6-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155296849
5-(6-amino-5-fluoro-5-methylhexyl)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174200992
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
5-(2-methoxyethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 156729357

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one (CID 157204603) is 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is C=C1CC[C@H](N2Cc3cc(C(C)(C)C)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is XQVXKLVWQFKYFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-10-5-6-15(16(22)20-10)21-9-11-7-13(18(2,3)4)14(19)8-12(11)17(21)23/h7-8,15H,1,5-6,9H2,2-4H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one?
5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 316.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 157204603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).