5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one

C18H22F2N4O — CID 175880190

IUPAC5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2c(F)cc(N3C4CNCC3C4)c(F)c2CN1C1CCCNC1
InChIInChI=1S/C18H22F2N4O/c19-14-5-15(24-11-4-12(24)8-22-7-11)17(20)13-9-23(18(25)16(13)14)10-2-1-3-21-6-10/h5,10-12,21-22H,1-4,6-9H2
InChIKeyAXAQWSXINCGBIN-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.22
Rot. Bonds2

About 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one

5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175880190) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175880190
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2c(F)cc(N3C4CNCC3C4)c(F)c2CN1C1CCCNC1
InChIInChI=1S/C18H22F2N4O/c19-14-5-15(24-11-4-12(24)8-22-7-11)17(20)13-9-23(18(25)16(13)14)10-2-1-3-21-6-10/h5,10-12,21-22H,1-4,6-9H2
InChIKeyAXAQWSXINCGBIN-UHFFFAOYSA-N
XLogP1.22
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-7-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880335
5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880423
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175880127
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 86276896
1-cyclopropyl-3-piperidin-3-ylimidazolidin-2-one;hydrochloride
CID 118115296
1-[(3R)-piperidin-3-yl]-1,3-diazinan-2-one;hydrochloride
CID 162422983
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
1-methyl-3-piperidin-3-ylimidazolidin-2-one;trihydrochloride
CID 175684354
3,3-dimethyl-1-[(3R)-piperidin-3-yl]azetidin-2-one
CID 129450905
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4,5-difluorobenzonitrile
CID 134499075
2-piperidin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-3H-isoindol-1-one
CID 170163278
1-piperidin-3-yl-1,3-diazinane-2,4-dione
CID 75607085

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one (CID 175880190) is 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2c(F)cc(N3C4CNCC3C4)c(F)c2CN1C1CCCNC1.
What is the InChIKey of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is AXAQWSXINCGBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O/c19-14-5-15(24-11-4-12(24)8-22-7-11)17(20)13-9-23(18(25)16(13)14)10-2-1-3-21-6-10/h5,10-12,21-22H,1-4,6-9H2.
What are the key properties of 5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one?
5-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 348.40 g/mol, XLogP of 1.22, 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)-4,7-difluoro-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175880190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).