(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione

C21H22BrFN2O3 — CID 10204192

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,24H,2-5,8-9,11H2,1H3/t18-/m0/s1
InChIKeyREGYXAULMYPKRE-SFHVURJKSA-N
MW449.32 g/mol
LogP3.41
Rot. Bonds5

About (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione

(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 10204192) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID10204192
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,24H,2-5,8-9,11H2,1H3/t18-/m0/s1
InChIKeyREGYXAULMYPKRE-SFHVURJKSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (CID 10204192) is (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The canonical SMILES for (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is CCOCCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is REGYXAULMYPKRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-2-28-9-8-25-11-16-20(21(25)27)18(12-6-7-14(23)13(22)10-12)19-15(24-16)4-3-5-17(19)26/h6-7,10,18,24H,2-5,8-9,11H2,1H3/t18-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 449.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10204192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).