5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

C19H25FN4O — CID 175880127

IUPAC5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(F)c(N3CC4CCC(C3)N4)cc2CN1C1CCCNC1
InChIInChI=1S/C19H25FN4O/c20-17-7-16-12(9-24(19(16)25)15-2-1-5-21-8-15)6-18(17)23-10-13-3-4-14(11-23)22-13/h6-7,13-15,21-22H,1-5,8-11H2
InChIKeyDQYSATIOYJWVFG-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.47
Rot. Bonds2

About 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175880127) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175880127
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(F)c(N3CC4CCC(C3)N4)cc2CN1C1CCCNC1
InChIInChI=1S/C19H25FN4O/c20-17-7-16-12(9-24(19(16)25)15-2-1-5-21-8-15)6-18(17)23-10-13-3-4-14(11-23)22-13/h6-7,13-15,21-22H,1-5,8-11H2
InChIKeyDQYSATIOYJWVFG-UHFFFAOYSA-N
XLogP1.47
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one (CID 175880127) is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is O=C1c2cc(F)c(N3CC4CCC(C3)N4)cc2CN1C1CCCNC1.
What is the InChIKey of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is DQYSATIOYJWVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c20-17-7-16-12(9-24(19(16)25)15-2-1-5-21-8-15)6-18(17)23-10-13-3-4-14(11-23)22-13/h6-7,13-15,21-22H,1-5,8-11H2.
What are the key properties of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one?
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 344.43 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175880127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).