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

C21H22BrFN2O3 — CID 57137268

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCOCCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCCC1=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/h6-7,10,18-19H,2-5,8-9,11H2,1H3/t18-,19?/m1/s1
InChIKeyVCNUBPUCCBJLGO-MRTLOADZSA-N
MW449.32 g/mol
LogP3.63
Rot. Bonds5

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

(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 57137268) 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)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID57137268
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCOCCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCCC1=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/h6-7,10,18-19H,2-5,8-9,11H2,1H3/t18-,19?/m1/s1
InChIKeyVCNUBPUCCBJLGO-MRTLOADZSA-N
XLogP3.63
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
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)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (CID 57137268) is (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The canonical SMILES for (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is CCOCCN1CC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1C(=O)CCCC1=N2.
What is the InChIKey of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is VCNUBPUCCBJLGO-MRTLOADZSA-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/h6-7,10,18-19H,2-5,8-9,11H2,1H3/t18-,19?/m1/s1.
What are the key properties of (9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 449.32 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 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)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 57137268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).