2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid

C24H22FN3O5 — CID 42623067

IUPAC2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NC(C)(C)C(=O)O)C1=O
InChIInChI=1S/C24H22FN3O5/c1-24(2,23(32)33)27-21(30)17-15-9-13(8-12-4-6-14(25)7-5-12)10-26-19(15)20(29)18-16(17)11-28(3)22(18)31/h4-7,9-10,29H,8,11H2,1-3H3,(H,27,30)(H,32,33)
InChIKeyFNPZFQZYVLLCLP-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.85
Rot. Bonds5

About 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid

2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 42623067) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid
PubChem CID42623067
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NC(C)(C)C(=O)O)C1=O
InChIInChI=1S/C24H22FN3O5/c1-24(2,23(32)33)27-21(30)17-15-9-13(8-12-4-6-14(25)7-5-12)10-26-19(15)20(29)18-16(17)11-28(3)22(18)31/h4-7,9-10,29H,8,11H2,1-3H3,(H,27,30)(H,32,33)
InChIKeyFNPZFQZYVLLCLP-UHFFFAOYSA-N
XLogP2.85
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]quinoline-5-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid (CID 42623067) is 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid is CN1Cc2c(c(O)c3ncc(Cc4ccc(F)cc4)cc3c2C(=O)NC(C)(C)C(=O)O)C1=O.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is FNPZFQZYVLLCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-24(2,23(32)33)27-21(30)17-15-9-13(8-12-4-6-14(25)7-5-12)10-26-19(15)20(29)18-16(17)11-28(3)22(18)31/h4-7,9-10,29H,8,11H2,1-3H3,(H,27,30)(H,32,33).
What are the key properties of 2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid?
2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 451.45 g/mol, XLogP of 2.85, 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]quinoline-5-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 42623067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).