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

C23H22FN3O3 — CID 54582353

IUPAC9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c1
InChIInChI=1S/C23H22FN3O3/c1-29-13-6-9-18(30-2)15(10-13)19-16(24)8-7-14-21(25)20-17(26-22(14)19)11-27(23(20)28)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3,(H2,25,26)
InChIKeyDVVOGWYOYHNNQP-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.15
Rot. Bonds4

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

9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 54582353) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID54582353
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(OC)c(-c2c(F)ccc3c(N)c4c(nc23)CN(C2CCC2)C4=O)c1
InChIInChI=1S/C23H22FN3O3/c1-29-13-6-9-18(30-2)15(10-13)19-16(24)8-7-14-21(25)20-17(26-22(14)19)11-27(23(20)28)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3,(H2,25,26)
InChIKeyDVVOGWYOYHNNQP-UHFFFAOYSA-N
XLogP4.15
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one (CID 54582353) is 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-cyclobutyl-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(C2CCC2)C4=O)c1.
What is the InChIKey of 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is DVVOGWYOYHNNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-29-13-6-9-18(30-2)15(10-13)19-16(24)8-7-14-21(25)20-17(26-22(14)19)11-27(23(20)28)12-4-3-5-12/h6-10,12H,3-5,11H2,1-2H3,(H2,25,26).
What are the key properties of 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 407.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-cyclobutyl-5-(2,5-dimethoxyphenyl)-6-fluoro-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 54582353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).