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

C19H18BrFN2O2 — CID 10179402

IUPAC9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H18BrFN2O2/c1-2-23-9-14-18(19(23)25)16(10-6-7-12(21)11(20)8-10)17-13(22-14)4-3-5-15(17)24/h6-8,16,22H,2-5,9H2,1H3
InChIKeyBXXDUEPRHKLUCQ-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.40
Rot. Bonds2

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

9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 10179402) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID10179402
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H18BrFN2O2/c1-2-23-9-14-18(19(23)25)16(10-6-7-12(21)11(20)8-10)17-13(22-14)4-3-5-15(17)24/h6-8,16,22H,2-5,9H2,1H3
InChIKeyBXXDUEPRHKLUCQ-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The IUPAC name of 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (CID 10179402) is 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The canonical SMILES for 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is CCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is BXXDUEPRHKLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c1-2-23-9-14-18(19(23)25)16(10-6-7-12(21)11(20)8-10)17-13(22-14)4-3-5-15(17)24/h6-8,16,22H,2-5,9H2,1H3.
What are the key properties of 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 405.27 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-4-fluorophenyl)-2-ethyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10179402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).