4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile

C23H21N3O — CID 56676660

IUPAC4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C23H21N3O/c24-16-18-5-7-19(8-6-18)23(15-17-9-13-27-14-10-17)21-4-2-1-3-20(21)22-25-11-12-26(22)23/h1-8,11-12,17H,9-10,13-15H2
InChIKeySGEXXHCHGKVXJH-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.34
Rot. Bonds3

About 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile

4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile (PubChem CID 56676660) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile
PubChem CID56676660
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C23H21N3O/c24-16-18-5-7-19(8-6-18)23(15-17-9-13-27-14-10-17)21-4-2-1-3-20(21)22-25-11-12-26(22)23/h1-8,11-12,17H,9-10,13-15H2
InChIKeySGEXXHCHGKVXJH-UHFFFAOYSA-N
XLogP4.34
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile?
The IUPAC name of 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile (CID 56676660) is 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile.
What is the SMILES notation for 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile?
The canonical SMILES for 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile is N#Cc1ccc(C2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1.
What is the InChIKey of 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile?
The InChIKey is SGEXXHCHGKVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c24-16-18-5-7-19(8-6-18)23(15-17-9-13-27-14-10-17)21-4-2-1-3-20(21)22-25-11-12-26(22)23/h1-8,11-12,17H,9-10,13-15H2.
What are the key properties of 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile?
4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile has a molecular weight of 355.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(oxan-4-ylmethyl)imidazo[1,2-b]isoindol-5-yl]benzonitrile is sourced from PubChem (CID 56676660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).