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
SMILESC1CC(CNC1)N2CC3=CC(=C(C=C3C2=O)F)N4C5CC4CNC5
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
MW330.40 g/mol
LogP0.90
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 330.40 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 Weight330.40 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
SMILESC1CC(CNC1)N2CC3=CC(=C(C=C3C2=O)F)N4C5CC4CNC5
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
XLogP0.90
TPSA47.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 C1CC(CNC1)N2CC3=CC(=C(C=C3C2=O)F)N4C5CC4CNC5.
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 330.40 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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).