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

C22H20FN3O3 — CID 25130681

IUPAC9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1
InChIInChI=1S/C22H20FN3O3/c1-28-12-5-8-17(29-2)14(9-12)18-15(23)7-6-13-20(24)19-16(25-21(13)18)10-26(22(19)27)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H2,24,25)
InChIKeyDXSIUJMZGGYSFI-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.76
Rot. Bonds4

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

9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 25130681) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID25130681
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1
InChIInChI=1S/C22H20FN3O3/c1-28-12-5-8-17(29-2)14(9-12)18-15(23)7-6-13-20(24)19-16(25-21(13)18)10-26(22(19)27)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H2,24,25)
InChIKeyDXSIUJMZGGYSFI-UHFFFAOYSA-N
XLogP3.76
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (CID 25130681) is 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CC2)C4=O)c1.
What is the InChIKey of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is DXSIUJMZGGYSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-28-12-5-8-17(29-2)14(9-12)18-15(23)7-6-13-20(24)19-16(25-21(13)18)10-26(22(19)27)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H2,24,25).
What are the key properties of 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 393.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclopropyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 25130681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).