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

C22H19F2N3O2 — CID 59868282

IUPAC9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(F)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c1
InChIInChI=1S/C22H19F2N3O2/c1-29-12-5-7-15(23)14(9-12)18-16(24)8-6-13-20(25)19-17(26-21(13)18)10-27(22(19)28)11-3-2-4-11/h5-9,11H,2-4,10H2,1H3,(H2,25,26)
InChIKeyOIJPHLFTVRFBTN-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.28
Rot. Bonds3

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

9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 59868282) has the molecular formula C22H19F2N3O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID59868282
Molecular FormulaC22H19F2N3O2
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(F)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c1
InChIInChI=1S/C22H19F2N3O2/c1-29-12-5-7-15(23)14(9-12)18-16(24)8-6-13-20(25)19-17(26-21(13)18)10-27(22(19)28)11-3-2-4-11/h5-9,11H,2-4,10H2,1H3,(H2,25,26)
InChIKeyOIJPHLFTVRFBTN-UHFFFAOYSA-N
XLogP4.28
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 59868282) is 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(F)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c1.
What is the InChIKey of 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is OIJPHLFTVRFBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2/c1-29-12-5-7-15(23)14(9-12)18-16(24)8-6-13-20(25)19-17(26-21(13)18)10-27(22(19)28)11-3-2-4-11/h5-9,11H,2-4,10H2,1H3,(H2,25,26).
What are the key properties of 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 395.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclobutyl-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 59868282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).