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

C20H24FN3O3S — CID 148872302

IUPAC8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESO=S(=O)(C1CCOCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1
InChIInChI=1S/C20H24FN3O3S/c21-15-1-2-17-18(11-15)19-12-22-13-24(19)20(17)14-3-7-23(8-4-14)28(25,26)16-5-9-27-10-6-16/h1-2,11-14,16,20H,3-10H2
InChIKeyPBKNRIOYKGZBJV-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.81
Rot. Bonds3

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

8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 148872302) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID148872302
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESO=S(=O)(C1CCOCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1
InChIInChI=1S/C20H24FN3O3S/c21-15-1-2-17-18(11-15)19-12-22-13-24(19)20(17)14-3-7-23(8-4-14)28(25,26)16-5-9-27-10-6-16/h1-2,11-14,16,20H,3-10H2
InChIKeyPBKNRIOYKGZBJV-UHFFFAOYSA-N
XLogP2.81
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(azetidin-1-ylsulfonyl)piperidin-4-yl]-8-fluoro-5H-imidazo[5,1-a]isoindole
CID 137374431
(3S,4S)-3-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)oxan-4-ol
CID 137405934
3-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylpiperidine-4-carboxylic acid
CID 175231336
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
(2S,3S)-2-[(5R)-8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-7-oxaspiro[3.5]nonan-3-ol
CID 129296931
4-(5H-imidazo[5,1-a]isoindol-5-yl)piperidine-1-sulfonamide
CID 137374322
2-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)cyclohexan-1-ol
CID 129282641
(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
CID 129282491
(7S,8S)-7-(8-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-5,6,7,8-tetrahydroisoquinolin-8-ol
CID 137405900
4-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-N-(oxan-4-yl)benzamide
CID 122650502
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
CID 137387032

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 148872302) is 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is O=S(=O)(C1CCOCC1)N1CCC(C2c3ccc(F)cc3-c3cncn32)CC1.
What is the InChIKey of 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is PBKNRIOYKGZBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c21-15-1-2-17-18(11-15)19-12-22-13-24(19)20(17)14-3-7-23(8-4-14)28(25,26)16-5-9-27-10-6-16/h1-2,11-14,16,20H,3-10H2.
What are the key properties of 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 405.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 148872302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).