4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

C18H23FN4O — CID 175880335

IUPAC4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2c(F)ccc(N3C4CNCC3C4)c2CN1C1CCCNC1
InChIInChI=1S/C18H23FN4O/c19-15-3-4-16(23-12-6-13(23)9-21-8-12)14-10-22(18(24)17(14)15)11-2-1-5-20-7-11/h3-4,11-13,20-21H,1-2,5-10H2
InChIKeyCKHRIDVFTXEBQO-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.08
Rot. Bonds2

About 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175880335) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175880335
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2c(F)ccc(N3C4CNCC3C4)c2CN1C1CCCNC1
InChIInChI=1S/C18H23FN4O/c19-15-3-4-16(23-12-6-13(23)9-21-8-12)14-10-22(18(24)17(14)15)11-2-1-5-20-7-11/h3-4,11-13,20-21H,1-2,5-10H2
InChIKeyCKHRIDVFTXEBQO-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-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880190
5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880423
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 86276896
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880127
1-cyclopropyl-3-piperidin-3-ylimidazolidin-2-one;hydrochloride
CID 118115296
1-[(3R)-piperidin-3-yl]-1,3-diazinan-2-one;hydrochloride
CID 162422983
1-piperidin-3-yl-4-(1H-pyrrol-2-yl)imidazolidin-2-one
CID 116979012
8-fluoro-7-methyl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinazolin-6-one
CID 11687306
4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175716605
1-methyl-3-piperidin-3-ylimidazolidin-2-one;trihydrochloride
CID 175684354
3-methyl-1-piperidin-3-ylpyrrole-2,5-dione
CID 63318859

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (CID 175880335) is 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2c(F)ccc(N3C4CNCC3C4)c2CN1C1CCCNC1.
What is the InChIKey of 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is CKHRIDVFTXEBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-15-3-4-16(23-12-6-13(23)9-21-8-12)14-10-22(18(24)17(14)15)11-2-1-5-20-7-11/h3-4,11-13,20-21H,1-2,5-10H2.
What are the key properties of 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-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 4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175880335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).