5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

C20H19N3O — CID 3773766

IUPAC5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESCc1ccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)cc1
InChIInChI=1S/C20H19N3O/c1-14-4-6-15(7-5-14)13-23-19-11-16(12-21)8-9-17(19)22-10-2-3-18(22)20(23)24/h4-9,11,18H,2-3,10,13H2,1H3
InChIKeyWAKAFONDADPOIZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.38
Rot. Bonds2

About 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (PubChem CID 3773766) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
PubChem CID3773766
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESCc1ccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)cc1
InChIInChI=1S/C20H19N3O/c1-14-4-6-15(7-5-14)13-23-19-11-16(12-21)8-9-17(19)22-10-2-3-18(22)20(23)24/h4-9,11,18H,2-3,10,13H2,1H3
InChIKeyWAKAFONDADPOIZ-UHFFFAOYSA-N
XLogP3.38
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The IUPAC name of 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (CID 3773766) is 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is Cc1ccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The InChIKey is WAKAFONDADPOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-14-4-6-15(7-5-14)13-23-19-11-16(12-21)8-9-17(19)22-10-2-3-18(22)20(23)24/h4-9,11,18H,2-3,10,13H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 3773766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).