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

C18H16BrFN2O2 — CID 10271734

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H16BrFN2O2/c1-22-8-13-17(18(22)24)15(9-5-6-11(20)10(19)7-9)16-12(21-13)3-2-4-14(16)23/h5-7,15,21H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyJBDRHFRKXMPQMM-HNNXBMFYSA-N
MW391.24 g/mol
LogP3.01
Rot. Bonds1

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

(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (PubChem CID 10271734) has the molecular formula C18H16BrFN2O2 and a molecular weight of 391.24 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-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-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
PubChem CID10271734
Molecular FormulaC18H16BrFN2O2
Molecular Weight391.24 g/mol
Exact Mass390.04
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
SMILESCN1CC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H16BrFN2O2/c1-22-8-13-17(18(22)24)15(9-5-6-11(20)10(19)7-9)16-12(21-13)3-2-4-14(16)23/h5-7,15,21H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyJBDRHFRKXMPQMM-HNNXBMFYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-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-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione (CID 10271734) is (9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-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-methyl-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-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is CN1CC2=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-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
The InChIKey is JBDRHFRKXMPQMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrFN2O2/c1-22-8-13-17(18(22)24)15(9-5-6-11(20)10(19)7-9)16-12(21-13)3-2-4-14(16)23/h5-7,15,21H,2-4,8H2,1H3/t15-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione?
(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione has a molecular weight of 391.24 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10271734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).