1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone

C25H24BrN3O2 — CID 46203031

IUPAC1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC2OCCC21
InChIInChI=1S/C25H24BrN3O2/c26-18-9-7-17(8-10-18)25(16-23(30)28-13-3-6-22-21(28)11-15-31-22)20-5-2-1-4-19(20)24-27-12-14-29(24)25/h1-2,4-5,7-10,12,14,21-22H,3,6,11,13,15-16H2
InChIKeyHVJGRPUHRMMFOU-UHFFFAOYSA-N
MW478.39 g/mol
LogP4.59
Rot. Bonds3

About 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone

1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone (PubChem CID 46203031) has the molecular formula C25H24BrN3O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone
PubChem CID46203031
Molecular FormulaC25H24BrN3O2
Molecular Weight478.39 g/mol
Exact Mass477.11
IUPAC Name1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone
SMILESO=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC2OCCC21
InChIInChI=1S/C25H24BrN3O2/c26-18-9-7-17(8-10-18)25(16-23(30)28-13-3-6-22-21(28)11-15-31-22)20-5-2-1-4-19(20)24-27-12-14-29(24)25/h1-2,4-5,7-10,12,14,21-22H,3,6,11,13,15-16H2
InChIKeyHVJGRPUHRMMFOU-UHFFFAOYSA-N
XLogP4.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone?
The IUPAC name of 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone (CID 46203031) is 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone.
What is the SMILES notation for 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone?
The canonical SMILES for 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone is O=C(CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21)N1CCCC2OCCC21.
What is the InChIKey of 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone?
The InChIKey is HVJGRPUHRMMFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O2/c26-18-9-7-17(8-10-18)25(16-23(30)28-13-3-6-22-21(28)11-15-31-22)20-5-2-1-4-19(20)24-27-12-14-29(24)25/h1-2,4-5,7-10,12,14,21-22H,3,6,11,13,15-16H2.
What are the key properties of 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone?
1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone has a molecular weight of 478.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl)-2-[5-(4-bromophenyl)imidazo[1,2-b]isoindol-5-yl]ethanone is sourced from PubChem (CID 46203031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).