9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C21H19FN4O — CID 59868270

IUPAC9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c(F)n1
InChIInChI=1S/C21H19FN4O/c1-11-8-9-14(20(22)24-11)13-6-3-7-15-18(23)17-16(25-19(13)15)10-26(21(17)27)12-4-2-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,23,25)
InChIKeyAIRXQWQTFLCZKA-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.83
Rot. Bonds2

About 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 59868270) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID59868270
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c(F)n1
InChIInChI=1S/C21H19FN4O/c1-11-8-9-14(20(22)24-11)13-6-3-7-15-18(23)17-16(25-19(13)15)10-26(21(17)27)12-4-2-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,23,25)
InChIKeyAIRXQWQTFLCZKA-UHFFFAOYSA-N
XLogP3.83
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 59868270) is 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is Cc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c(F)n1.
What is the InChIKey of 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is AIRXQWQTFLCZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-11-8-9-14(20(22)24-11)13-6-3-7-15-18(23)17-16(25-19(13)15)10-26(21(17)27)12-4-2-5-12/h3,6-9,12H,2,4-5,10H2,1H3,(H2,23,25).
What are the key properties of 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 362.41 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclobutyl-5-(2-fluoro-6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 59868270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).