5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

C26H21FN2O3 — CID 10071236

IUPAC5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOc1ccc(-c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C26H21FN2O3/c1-2-32-19-11-7-17(8-12-19)22-20-4-3-13-28-24(20)25(30)23-21(22)15-29(26(23)31)14-16-5-9-18(27)10-6-16/h3-13,30H,2,14-15H2,1H3
InChIKeySWIBQBSOVYGWFN-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.30
Rot. Bonds5

About 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 10071236) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID10071236
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC Name5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOc1ccc(-c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1
InChIInChI=1S/C26H21FN2O3/c1-2-32-19-11-7-17(8-12-19)22-20-4-3-13-28-24(20)25(30)23-21(22)15-29(26(23)31)14-16-5-9-18(27)10-6-16/h3-13,30H,2,14-15H2,1H3
InChIKeySWIBQBSOVYGWFN-UHFFFAOYSA-N
XLogP5.30
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 10071236) is 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is CCOc1ccc(-c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is SWIBQBSOVYGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-2-32-19-11-7-17(8-12-19)22-20-4-3-13-28-24(20)25(30)23-21(22)15-29(26(23)31)14-16-5-9-18(27)10-6-16/h3-13,30H,2,14-15H2,1H3.
What are the key properties of 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 428.46 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 10071236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).