(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione

C18H16BrNO3 — CID 10109924

IUPAC(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
SMILESCc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)OC3)cc1Br
InChIInChI=1S/C18H16BrNO3/c1-9-5-6-10(7-11(9)19)15-16-12(3-2-4-14(16)21)20-13-8-23-18(22)17(13)15/h5-7,15,20H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyADGVWYCQHMUREU-HNNXBMFYSA-N
MW374.23 g/mol
LogP3.26
Rot. Bonds1

About (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione

(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione (PubChem CID 10109924) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
PubChem CID10109924
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
SMILESCc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)OC3)cc1Br
InChIInChI=1S/C18H16BrNO3/c1-9-5-6-10(7-11(9)19)15-16-12(3-2-4-14(16)21)20-13-8-23-18(22)17(13)15/h5-7,15,20H,2-4,8H2,1H3/t15-/m0/s1
InChIKeyADGVWYCQHMUREU-HNNXBMFYSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione with MolForge

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Related Compounds

9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18001004
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
9-(4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 4859766
8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
CID 143279206
8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 70204957
8-(3-bromo-4-chlorophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10271270
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10221959
(8R)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10296094
9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18000955
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494
8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10223444

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The IUPAC name of (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione (CID 10109924) is (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione.
What is the SMILES notation for (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The canonical SMILES for (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione is Cc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2C(=O)OC3)cc1Br.
What is the InChIKey of (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
The InChIKey is ADGVWYCQHMUREU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-9-5-6-10(7-11(9)19)15-16-12(3-2-4-14(16)21)20-13-8-23-18(22)17(13)15/h5-7,15,20H,2-4,8H2,1H3/t15-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione?
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione has a molecular weight of 374.23 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione is sourced from PubChem (CID 10109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).