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

C17H14BrFN2O2 — CID 10134170

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CNC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,21H,1-3,7H2,(H,20,23)/t14-/m0/s1
InChIKeySSEHJJTYVBHCEH-AWEZNQCLSA-N
MW377.21 g/mol
LogP2.67
Rot. Bonds1

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

(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 10134170) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID10134170
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CNC1=O)N2
InChIInChI=1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,21H,1-3,7H2,(H,20,23)/t14-/m0/s1
InChIKeySSEHJJTYVBHCEH-AWEZNQCLSA-N
XLogP2.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione?
The IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione (CID 10134170) is (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione?
The canonical SMILES for (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione is O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CNC1=O)N2.
What is the InChIKey of (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is SSEHJJTYVBHCEH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)22)21-12-7-20-17(23)16(12)14/h4-6,14,21H,1-3,7H2,(H,20,23)/t14-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione?
(9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 377.21 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10134170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).