5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

C18H18N2O — CID 13342088

IUPAC5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1C2CCCN2c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H18N2O/c21-18-17-11-6-12-19(17)15-9-4-5-10-16(15)20(18)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyVQKILXRVARIHIW-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.20
Rot. Bonds2

About 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one

5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 13342088) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
PubChem CID13342088
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1C2CCCN2c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C18H18N2O/c21-18-17-11-6-12-19(17)15-9-4-5-10-16(15)20(18)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyVQKILXRVARIHIW-UHFFFAOYSA-N
XLogP3.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one (CID 13342088) is 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is O=C1C2CCCN2c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is VQKILXRVARIHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c21-18-17-11-6-12-19(17)15-9-4-5-10-16(15)20(18)13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2.
What are the key properties of 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one?
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 278.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 13342088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).