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

C19H19BrFN3O2 — CID 10273620

IUPAC2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESNCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H19BrFN3O2/c20-11-8-10(4-5-12(11)21)16-17-13(2-1-3-15(17)25)23-14-9-24(7-6-22)19(26)18(14)16/h4-5,8,16,23H,1-3,6-7,9,22H2
InChIKeyIGGPPYVSOFTPNF-UHFFFAOYSA-N
MW420.28 g/mol
LogP2.34
Rot. Bonds3

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

2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 10273620) has the molecular formula C19H19BrFN3O2 and a molecular weight of 420.28 g/mol. Its IUPAC name is 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID10273620
Molecular FormulaC19H19BrFN3O2
Molecular Weight420.28 g/mol
Exact Mass419.06
IUPAC Name2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESNCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H19BrFN3O2/c20-11-8-10(4-5-12(11)21)16-17-13(2-1-3-15(17)25)23-14-9-24(7-6-22)19(26)18(14)16/h4-5,8,16,23H,1-3,6-7,9,22H2
InChIKeyIGGPPYVSOFTPNF-UHFFFAOYSA-N
XLogP2.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The IUPAC name of 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (CID 10273620) is 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The canonical SMILES for 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is NCCN1CC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is IGGPPYVSOFTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3O2/c20-11-8-10(4-5-12(11)21)16-17-13(2-1-3-15(17)25)23-14-9-24(7-6-22)19(26)18(14)16/h4-5,8,16,23H,1-3,6-7,9,22H2.
What are the key properties of 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 420.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10273620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).