3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one

C24H22BrF2N3O — CID 58415501

IUPAC3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1
InChIInChI=1S/C24H22BrF2N3O/c25-18-7-5-17(6-8-18)24(10-9-21(31)29-14-11-23(26,27)12-15-29)20-4-2-1-3-19(20)22-28-13-16-30(22)24/h1-8,13,16H,9-12,14-15H2
InChIKeyKXXMKBJTVWEUGN-UHFFFAOYSA-N
MW486.36 g/mol
LogP5.46
Rot. Bonds4

About 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one

3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one (PubChem CID 58415501) has the molecular formula C24H22BrF2N3O and a molecular weight of 486.36 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
PubChem CID58415501
Molecular FormulaC24H22BrF2N3O
Molecular Weight486.36 g/mol
Exact Mass485.09
IUPAC Name3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1
InChIInChI=1S/C24H22BrF2N3O/c25-18-7-5-17(6-8-18)24(10-9-21(31)29-14-11-23(26,27)12-15-29)20-4-2-1-3-19(20)22-28-13-16-30(22)24/h1-8,13,16H,9-12,14-15H2
InChIKeyKXXMKBJTVWEUGN-UHFFFAOYSA-N
XLogP5.46
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one (CID 58415501) is 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCC(F)(F)CC1.
What is the InChIKey of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
The InChIKey is KXXMKBJTVWEUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N3O/c25-18-7-5-17(6-8-18)24(10-9-21(31)29-14-11-23(26,27)12-15-29)20-4-2-1-3-19(20)22-28-13-16-30(22)24/h1-8,13,16H,9-12,14-15H2.
What are the key properties of 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one?
3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one has a molecular weight of 486.36 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 58415501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).