6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione

C21H20FN3O3 — CID 4604518

IUPAC6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCc2cc(F)ccc2N1C(=O)CCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C21H20FN3O3/c1-13-6-7-14-12-15(22)8-9-17(14)25(13)18(26)5-3-11-24-20(27)16-4-2-10-23-19(16)21(24)28/h2,4,8-10,12-13H,3,5-7,11H2,1H3
InChIKeyCLWBEXSXRKSRGJ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.96
Rot. Bonds4

About 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 4604518) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID4604518
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCC1CCc2cc(F)ccc2N1C(=O)CCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C21H20FN3O3/c1-13-6-7-14-12-15(22)8-9-17(14)25(13)18(26)5-3-11-24-20(27)16-4-2-10-23-19(16)21(24)28/h2,4,8-10,12-13H,3,5-7,11H2,1H3
InChIKeyCLWBEXSXRKSRGJ-UHFFFAOYSA-N
XLogP2.96
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 4604518) is 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione is CC1CCc2cc(F)ccc2N1C(=O)CCCN1C(=O)c2cccnc2C1=O.
What is the InChIKey of 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is CLWBEXSXRKSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-13-6-7-14-12-15(22)8-9-17(14)25(13)18(26)5-3-11-24-20(27)16-4-2-10-23-19(16)21(24)28/h2,4,8-10,12-13H,3,5-7,11H2,1H3.
What are the key properties of 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 381.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 4604518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).