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

C22H20FN3O3 — CID 58836800

IUPACN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H20FN3O3/c1-12(2)21(28)25-18-15-4-3-9-24-19(15)20(27)17-16(18)11-26(22(17)29)10-13-5-7-14(23)8-6-13/h3-9,12,27H,10-11H2,1-2H3,(H,25,28)
InChIKeyOXFKHKUFOBGZMO-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.83
Rot. Bonds4

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

N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide (PubChem CID 58836800) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
PubChem CID58836800
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H20FN3O3/c1-12(2)21(28)25-18-15-4-3-9-24-19(15)20(27)17-16(18)11-26(22(17)29)10-13-5-7-14(23)8-6-13/h3-9,12,27H,10-11H2,1-2H3,(H,25,28)
InChIKeyOXFKHKUFOBGZMO-UHFFFAOYSA-N
XLogP3.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide?
The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide (CID 58836800) is N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide?
The InChIKey is OXFKHKUFOBGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-12(2)21(28)25-18-15-4-3-9-24-19(15)20(27)17-16(18)11-26(22(17)29)10-13-5-7-14(23)8-6-13/h3-9,12,27H,10-11H2,1-2H3,(H,25,28).
What are the key properties of N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide?
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide has a molecular weight of 393.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 58836800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).