5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

C18H23FN4O — CID 175880423

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(F)c(N3C4CNCC3C4)cc2CN1C1CCCNC1
InChIInChI=1S/C18H23FN4O/c19-16-6-15-11(4-17(16)23-13-5-14(23)9-21-8-13)10-22(18(15)24)12-2-1-3-20-7-12/h4,6,12-14,20-21H,1-3,5,7-10H2
InChIKeyGHNVQXJAZFEMNX-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.08
Rot. Bonds2

About 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175880423) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175880423
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(F)c(N3C4CNCC3C4)cc2CN1C1CCCNC1
InChIInChI=1S/C18H23FN4O/c19-16-6-15-11(4-17(16)23-13-5-14(23)9-21-8-13)10-22(18(15)24)12-2-1-3-20-7-12/h4,6,12-14,20-21H,1-3,5,7-10H2
InChIKeyGHNVQXJAZFEMNX-UHFFFAOYSA-N
XLogP1.08
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880127
5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880190
4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880335
2-piperidin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
CID 170163278
5-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175824867
2-cyclopropyl-6-piperidin-3-yl-3H-isoindol-1-one
CID 117394555
2-piperidin-3-yl-5-(1,2,3,4-tetrahydroquinolin-4-yl)-3H-isoindol-1-one
CID 170163332
(3R)-3-[6-(3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841487
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
5-(4-aminoquinazolin-2-yl)-2-piperidin-3-yl-3H-isoindol-1-one
CID 175840473
5-[1-[(1S)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 170163358
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 86276896

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (CID 175880423) is 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2cc(F)c(N3C4CNCC3C4)cc2CN1C1CCCNC1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is GHNVQXJAZFEMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-16-6-15-11(4-17(16)23-13-5-14(23)9-21-8-13)10-22(18(15)24)12-2-1-3-20-7-12/h4,6,12-14,20-21H,1-3,5,7-10H2.
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 330.41 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175880423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).