5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

C19H15ClFN3O — CID 3712130

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C1CCCN21
InChIInChI=1S/C19H15ClFN3O/c20-14-3-1-4-15(21)13(14)11-24-18-9-12(10-22)6-7-16(18)23-8-2-5-17(23)19(24)25/h1,3-4,6-7,9,17H,2,5,8,11H2
InChIKeyZSXQPTYRVJDHED-UHFFFAOYSA-N
MW355.80 g/mol
LogP3.87
Rot. Bonds2

About 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile

5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (PubChem CID 3712130) has the molecular formula C19H15ClFN3O and a molecular weight of 355.80 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
PubChem CID3712130
Molecular FormulaC19H15ClFN3O
Molecular Weight355.80 g/mol
Exact Mass355.09
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile
SMILESN#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C1CCCN21
InChIInChI=1S/C19H15ClFN3O/c20-14-3-1-4-15(21)13(14)11-24-18-9-12(10-22)6-7-16(18)23-8-2-5-17(23)19(24)25/h1,3-4,6-7,9,17H,2,5,8,11H2
InChIKeyZSXQPTYRVJDHED-UHFFFAOYSA-N
XLogP3.87
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile (CID 3712130) is 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is N#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C1CCCN21.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
The InChIKey is ZSXQPTYRVJDHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O/c20-14-3-1-4-15(21)13(14)11-24-18-9-12(10-22)6-7-16(18)23-8-2-5-17(23)19(24)25/h1,3-4,6-7,9,17H,2,5,8,11H2.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile?
5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile has a molecular weight of 355.80 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile is sourced from PubChem (CID 3712130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).