4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C21H22BrFN2O3 — CID 2937583

IUPAC4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(13-5-6-15(23)14(22)11-13)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3
InChIKeyDSTBWVJONDLXBO-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.41
Rot. Bonds2

About 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 2937583) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID2937583
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(13-5-6-15(23)14(22)11-13)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3
InChIKeyDSTBWVJONDLXBO-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one with MolForge

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Related Compounds

9-(3-bromo-4-fluorophenyl)-2-methyl-2,3,5,9-tetrahydropyrano[3,4-b]pyrrolo[3,4-e]pyridine-1,8(4H,7H)-dione
CID 9821906
9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-cyclopenta[b][1,6]naphthyridine-1,8-dione
CID 9951616
10-(3-Bromo-4-fluorophenyl)-2,3,4,5,6,10-hexahydropyrano[3,4-b][1,6]naphthyridine-1,9-dione
CID 10111150
5-(3-Bromo-4-fluorophenyl)-1,2,3,5,7,8,9,10-octahydrobenzo[b][1,7]naphthyridine-4,6-dione
CID 10178511
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10204192
(9R)-9-(3-bromo-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-1,8-dione
CID 10270913
(9R)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271733
(9S)-9-(3-bromo-4-fluorophenyl)-2-methyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 10271734
(8R)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10292952
10-(3-Bromo-4-fluorophenyl)-2,3,4,5,6,7,8,10-octahydrobenzo[b][1,6]naphthyridine-1,9-dione
CID 10293811
4-(2-fluorophenyl)-2-methyl-3-(4-morpholinylcarbonyl)-4,6,7,8-tetrahydro-5(1H)-quinolinone
CID 2943492
(9S)-9-(3-bromo-4-fluorophenyl)-2-cyclopentyl-3,4,5,6,7,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 44338799

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 2937583) is 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2ccc(F)c(Br)c2)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is DSTBWVJONDLXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(13-5-6-15(23)14(22)11-13)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3.
What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 449.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 2937583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).