2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide

C24H22FN3O4 — CID 70954930

About 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide (PubChem CID 70954930) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide
• PubChem CID: 70954930
• Molecular Formula: C24H22FN3O4
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.16
• IUPAC Name: 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide
• SMILES: C/C(O)=C\NC(=O)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2
• InChI: InChI=1S/C24H22FN3O4/c1-13(29)10-26-20(30)9-17-18-8-15(7-14-3-5-16(25)6-4-14)11-27-22(18)23(31)21-19(17)12-28(2)24(21)32/h3-6,8,10-11,29,31H,7,9,12H2,1-2H3,(H,26,30)/b13-10+
• InChIKey: QMYJNXMYONNXSY-JLHYYAGUSA-N
• XLogP: 3.33
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide?

The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide (CID 70954930) is 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide.

What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide?

The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide is C/C(O)=C\NC(=O)Cc1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc13)C(=O)N(C)C2.

What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide?

The InChIKey is QMYJNXMYONNXSY-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-13(29)10-26-20(30)9-17-18-8-15(7-14-3-5-16(25)6-4-14)11-27-22(18)23(31)21-19(17)12-28(2)24(21)32/h3-6,8,10-11,29,31H,7,9,12H2,1-2H3,(H,26,30)/b13-10+.

What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide?

2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide has a molecular weight of 435.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-[(E)-2-hydroxyprop-1-enyl]acetamide is sourced from PubChem (CID 70954930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).