3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one

C21H25F2N3O2 — CID 123830282

IUPAC3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one
SMILESCC(=O)C(F)(F)CN1CCC(C(O)Cc2c3c(c4cncn24)=CC=CC3)CC1
InChIInChI=1S/C21H25F2N3O2/c1-14(27)21(22,23)12-25-8-6-15(7-9-25)20(28)10-18-16-4-2-3-5-17(16)19-11-24-13-26(18)19/h2-3,5,11,13,15,20,28H,4,6-10,12H2,1H3
InChIKeyMWNQKADJJLZJHQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.79
Rot. Bonds6

About 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one

3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one (PubChem CID 123830282) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one
PubChem CID123830282
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one
SMILESCC(=O)C(F)(F)CN1CCC(C(O)Cc2c3c(c4cncn24)=CC=CC3)CC1
InChIInChI=1S/C21H25F2N3O2/c1-14(27)21(22,23)12-25-8-6-15(7-9-25)20(28)10-18-16-4-2-3-5-17(16)19-11-24-13-26(18)19/h2-3,5,11,13,15,20,28H,4,6-10,12H2,1H3
InChIKeyMWNQKADJJLZJHQ-UHFFFAOYSA-N
XLogP1.79
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one?
The IUPAC name of 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one (CID 123830282) is 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one.
What is the SMILES notation for 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one?
The canonical SMILES for 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one is CC(=O)C(F)(F)CN1CCC(C(O)Cc2c3c(c4cncn24)=CC=CC3)CC1.
What is the InChIKey of 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one?
The InChIKey is MWNQKADJJLZJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-14(27)21(22,23)12-25-8-6-15(7-9-25)20(28)10-18-16-4-2-3-5-17(16)19-11-24-13-26(18)19/h2-3,5,11,13,15,20,28H,4,6-10,12H2,1H3.
What are the key properties of 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one?
3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one has a molecular weight of 389.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[4-[1-hydroxy-2-(6H-imidazo[1,5-b]isoindol-5-yl)ethyl]piperidin-1-yl]butan-2-one is sourced from PubChem (CID 123830282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).