2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione

C21H14ClFN2O4 — CID 56934291

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c2c(c(O)c(=O)n1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H14ClFN2O4/c1-11-16-17(18(26)21(29)25(11)13-5-3-2-4-6-13)20(28)24(19(16)27)10-12-7-8-15(23)14(22)9-12/h2-9,26H,10H2,1H3
InChIKeyBODDHOQAJARJEH-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione

2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 56934291) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID56934291
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c2c(c(O)c(=O)n1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H14ClFN2O4/c1-11-16-17(18(26)21(29)25(11)13-5-3-2-4-6-13)20(28)24(19(16)27)10-12-7-8-15(23)14(22)9-12/h2-9,26H,10H2,1H3
InChIKeyBODDHOQAJARJEH-UHFFFAOYSA-N
XLogP3.44
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione (CID 56934291) is 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1c2c(c(O)c(=O)n1-c1ccccc1)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is BODDHOQAJARJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c1-11-16-17(18(26)21(29)25(11)13-5-3-2-4-6-13)20(28)24(19(16)27)10-12-7-8-15(23)14(22)9-12/h2-9,26H,10H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione?
2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 412.80 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-methyl-5-phenylpyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 56934291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).