2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C20H22BrClN2O2 — CID 86703173

IUPAC2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O
InChIInChI=1S/C20H22BrClN2O2/c1-12(2)23-17(21)11-16-19(23)18(13-3-5-14(22)6-4-13)24(20(16)25)15-7-9-26-10-8-15/h3-6,11-12,15,18H,7-10H2,1-2H3
InChIKeyPXVUEBHHZGGRPG-UHFFFAOYSA-N
MW437.77 g/mol
LogP5.21
Rot. Bonds3

About 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 86703173) has the molecular formula C20H22BrClN2O2 and a molecular weight of 437.77 g/mol. Its IUPAC name is 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID86703173
Molecular FormulaC20H22BrClN2O2
Molecular Weight437.77 g/mol
Exact Mass436.06
IUPAC Name2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O
InChIInChI=1S/C20H22BrClN2O2/c1-12(2)23-17(21)11-16-19(23)18(13-3-5-14(22)6-4-13)24(20(16)25)15-7-9-26-10-8-15/h3-6,11-12,15,18H,7-10H2,1-2H3
InChIKeyPXVUEBHHZGGRPG-UHFFFAOYSA-N
XLogP5.21
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703183
2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703191
4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
CID 122509315
4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703209
2-(4-chlorophenyl)-5-methyl-3-(oxan-4-yl)imidazolidin-4-one
CID 83256838
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058431
1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one
CID 163954810
4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 86703153
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-cyclopentyl-4-hydroxy-2H-pyrrol-5-one
CID 108641778
(4R)-4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86290957
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 86703173) is 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is CC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CCOCC1)C2=O.
What is the InChIKey of 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is PXVUEBHHZGGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O2/c1-12(2)23-17(21)11-16-19(23)18(13-3-5-14(22)6-4-13)24(20(16)25)15-7-9-26-10-8-15/h3-6,11-12,15,18H,7-10H2,1-2H3.
What are the key properties of 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 437.77 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 86703173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).