6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one

C20H16Cl3N3O2 — CID 57329031

IUPAC6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2cc(Cl)c(Cl)cc2[nH]c1=O)N1CCCC1Cc1cccc(Cl)c1
InChIInChI=1S/C20H16Cl3N3O2/c21-12-4-1-3-11(7-12)8-13-5-2-6-26(13)20(28)18-19(27)25-17-10-15(23)14(22)9-16(17)24-18/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,25,27)
InChIKeyNIRXNQIZLXLMIJ-UHFFFAOYSA-N
MW436.73 g/mol
LogP4.73
Rot. Bonds3

About 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one

6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (PubChem CID 57329031) has the molecular formula C20H16Cl3N3O2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
PubChem CID57329031
Molecular FormulaC20H16Cl3N3O2
Molecular Weight436.73 g/mol
Exact Mass435.03
IUPAC Name6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
SMILESO=C(c1nc2cc(Cl)c(Cl)cc2[nH]c1=O)N1CCCC1Cc1cccc(Cl)c1
InChIInChI=1S/C20H16Cl3N3O2/c21-12-4-1-3-11(7-12)8-13-5-2-6-26(13)20(28)18-19(27)25-17-10-15(23)14(22)9-16(17)24-18/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,25,27)
InChIKeyNIRXNQIZLXLMIJ-UHFFFAOYSA-N
XLogP4.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The IUPAC name of 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one (CID 57329031) is 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The canonical SMILES for 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is O=C(c1nc2cc(Cl)c(Cl)cc2[nH]c1=O)N1CCCC1Cc1cccc(Cl)c1.
What is the InChIKey of 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
The InChIKey is NIRXNQIZLXLMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3O2/c21-12-4-1-3-11(7-12)8-13-5-2-6-26(13)20(28)18-19(27)25-17-10-15(23)14(22)9-16(17)24-18/h1,3-4,7,9-10,13H,2,5-6,8H2,(H,25,27).
What are the key properties of 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one?
6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one has a molecular weight of 436.73 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-[2-[(3-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 57329031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).