2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

C23H20BrF2N3O — CID 58415412

IUPAC2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1
InChIInChI=1S/C23H20BrF2N3O/c24-17-7-5-16(6-8-17)23(15-20(30)28-12-9-22(25,26)10-13-28)19-4-2-1-3-18(19)21-27-11-14-29(21)23/h1-8,11,14H,9-10,12-13,15H2
InChIKeyAMVPCHKSSLZPQD-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.07
Rot. Bonds3

About 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone

2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (PubChem CID 58415412) has the molecular formula C23H20BrF2N3O and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
PubChem CID58415412
Molecular FormulaC23H20BrF2N3O
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1
InChIInChI=1S/C23H20BrF2N3O/c24-17-7-5-16(6-8-17)23(15-20(30)28-12-9-22(25,26)10-13-28)19-4-2-1-3-18(19)21-27-11-14-29(21)23/h1-8,11,14H,9-10,12-13,15H2
InChIKeyAMVPCHKSSLZPQD-UHFFFAOYSA-N
XLogP5.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone (CID 58415412) is 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is O=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
The InChIKey is AMVPCHKSSLZPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2N3O/c24-17-7-5-16(6-8-17)23(15-20(30)28-12-9-22(25,26)10-13-28)19-4-2-1-3-18(19)21-27-11-14-29(21)23/h1-8,11,14H,9-10,12-13,15H2.
What are the key properties of 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone?
2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone has a molecular weight of 472.33 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)ethanone is sourced from PubChem (CID 58415412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).