5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole

C18H21FN4O2S — CID 137374431

IUPAC5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole
SMILESO=S(=O)(N1CCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1
InChIInChI=1S/C18H21FN4O2S/c19-14-2-3-15-16(10-14)17-11-20-12-23(17)18(15)13-4-8-22(9-5-13)26(24,25)21-6-1-7-21/h2-3,10-13,18H,1,4-9H2
InChIKeyNTZXNPZIUWCGNU-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.25
Rot. Bonds3

About 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole

5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole (PubChem CID 137374431) has the molecular formula C18H21FN4O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole
PubChem CID137374431
Molecular FormulaC18H21FN4O2S
Molecular Weight376.46 g/mol
Exact Mass376.14
IUPAC Name5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole
SMILESO=S(=O)(N1CCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1
InChIInChI=1S/C18H21FN4O2S/c19-14-2-3-15-16(10-14)17-11-20-12-23(17)18(15)13-4-8-22(9-5-13)26(24,25)21-6-1-7-21/h2-3,10-13,18H,1,4-9H2
InChIKeyNTZXNPZIUWCGNU-UHFFFAOYSA-N
XLogP2.25
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole (CID 137374431) is 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole is O=S(=O)(N1CCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1.
What is the InChIKey of 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole?
The InChIKey is NTZXNPZIUWCGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S/c19-14-2-3-15-16(10-14)17-11-20-12-23(17)18(15)13-4-8-22(9-5-13)26(24,25)21-6-1-7-21/h2-3,10-13,18H,1,4-9H2.
What are the key properties of 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole?
5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole has a molecular weight of 376.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 137374431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).