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

C21H20FN3O3 — CID 25130339

IUPAC9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCCN1Cc2nc3c(-c4cc(OC)ccc4OC)c(F)ccc3c(N)c2C1=O
InChIInChI=1S/C21H20FN3O3/c1-4-25-10-15-18(21(25)26)19(23)12-6-7-14(22)17(20(12)24-15)13-9-11(27-2)5-8-16(13)28-3/h5-9H,4,10H2,1-3H3,(H2,23,24)
InChIKeyRFNXMSGJCRYTIU-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.62
Rot. Bonds4

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

9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25130339) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25130339
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCCN1Cc2nc3c(-c4cc(OC)ccc4OC)c(F)ccc3c(N)c2C1=O
InChIInChI=1S/C21H20FN3O3/c1-4-25-10-15-18(21(25)26)19(23)12-6-7-14(22)17(20(12)24-15)13-9-11(27-2)5-8-16(13)28-3/h5-9H,4,10H2,1-3H3,(H2,23,24)
InChIKeyRFNXMSGJCRYTIU-UHFFFAOYSA-N
XLogP3.62
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25130339) is 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one is CCN1Cc2nc3c(-c4cc(OC)ccc4OC)c(F)ccc3c(N)c2C1=O.
What is the InChIKey of 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is RFNXMSGJCRYTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-4-25-10-15-18(21(25)26)19(23)12-6-7-14(22)17(20(12)24-15)13-9-11(27-2)5-8-16(13)28-3/h5-9H,4,10H2,1-3H3,(H2,23,24).
What are the key properties of 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 381.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-(2,5-dimethoxyphenyl)-2-ethyl-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25130339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).