1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

C26H26BrN3O — CID 46204641

IUPAC1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1C2CCCC1CC2
InChIInChI=1S/C26H26BrN3O/c27-19-10-8-18(9-11-19)26(15-14-24(31)30-20-4-3-5-21(30)13-12-20)23-7-2-1-6-22(23)25-28-16-17-29(25)26/h1-2,6-11,16-17,20-21H,3-5,12-15H2
InChIKeyODRRAMPTVMABIX-UHFFFAOYSA-N
MW476.42 g/mol
LogP5.74
Rot. Bonds4

About 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one

1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (PubChem CID 46204641) has the molecular formula C26H26BrN3O and a molecular weight of 476.42 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
PubChem CID46204641
Molecular FormulaC26H26BrN3O
Molecular Weight476.42 g/mol
Exact Mass475.13
IUPAC Name1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one
SMILESO=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1C2CCCC1CC2
InChIInChI=1S/C26H26BrN3O/c27-19-10-8-18(9-11-19)26(15-14-24(31)30-20-4-3-5-21(30)13-12-20)23-7-2-1-6-22(23)25-28-16-17-29(25)26/h1-2,6-11,16-17,20-21H,3-5,12-15H2
InChIKeyODRRAMPTVMABIX-UHFFFAOYSA-N
XLogP5.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one (CID 46204641) is 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is O=C(CCC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1C2CCCC1CC2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
The InChIKey is ODRRAMPTVMABIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O/c27-19-10-8-18(9-11-19)26(15-14-24(31)30-20-4-3-5-21(30)13-12-20)23-7-2-1-6-22(23)25-28-16-17-29(25)26/h1-2,6-11,16-17,20-21H,3-5,12-15H2.
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one?
1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one has a molecular weight of 476.42 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-8-yl)-3-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]propan-1-one is sourced from PubChem (CID 46204641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).