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

C21H22BrFN2O3 — CID 1094529

IUPAC(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3/t19-/m1/s1
InChIKeyUDVSDCBCIAUSSZ-LJQANCHMSA-N
MW449.32 g/mol
LogP3.41
Rot. Bonds2

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

(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 1094529) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID1094529
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name(4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3/t19-/m1/s1
InChIKeyUDVSDCBCIAUSSZ-LJQANCHMSA-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 (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one with MolForge

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Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3158421
(4S)-4-(3-chlorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094504
(4S)-4-(1,3-benzodioxol-5-yl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 1094541
4-(5-bromo-2-methoxyphenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 2937317
2-methyl-4-(4-methyl-3-nitrophenyl)-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3464798
3-acetyl-4-(4-bromophenyl)-2-methyl-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 14955175
[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1286329
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-3-(piperidine-1-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
CID 3331553
(4R)-4-(2,6-difluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 7720620
ethyl 4-[5-bromo-2-(2-methylpropoxy)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2958321
(4S)-4-(3-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 886722
(4S)-4-(4-bromophenyl)-2,7,7-trimethyl-3-(piperidine-1-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
CID 1316781

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 1094529) is (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCOCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is UDVSDCBCIAUSSZ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3/t19-/m1/s1.
What are the key properties of (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
(4S)-4-(5-bromo-2-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 (4S)-4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 1094529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).