CHEMBL4645720
C₂₀H₂₅ClN₂O₅·408.900 g/mol·CID 156019921
IUPAC: 6-hydroxy-8-[1-hydroxy-2-[3-(2-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
408.900g/mol
Exact Mass
408.145200Da
Monoisotopic Mass
408.145200Da
XLogP
—
Polar Surface Area
100.0Ų
Complexity
477
Formal Charge
0
H-Bond Donors
5
H-Bond Acceptors
6
Rotatable Bonds
8
Heavy Atoms
28
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 408.9 g/mol
MW ≤ 500
? —
LogP ≤ 5
✓ 5
H-bond donors ≤ 5
✓ 6
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C20H24N2O5.ClH/c1-26-18-7-3-2-5-13(18)6-4-8-21-11-17(24)15-9-14(23)10-16-20(15)27-12-19(25)22-16;/h2-3,5,7,9-10,17,21,23-24H,4,6,8,11-12H2,1H3,(H,22,25);1H
Isomers8 compounds with formula C₂₀H₂₅ClN₂O₅
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2162 · 408.9 g/mol
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9822750 · 408.9 g/mol
5-[2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-1-hydroxyethyl]-2-hydroxybenzamide;hydrochloride
CID 198526 · 408.9 g/mol
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(4-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 12112308 · 408.9 g/mol
6-hydroxy-8-[1-hydroxy-2-[3-(3-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156009485 · 408.9 g/mol
6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010795 · 408.9 g/mol
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-propylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46889644 · 408.9 g/mol
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(6-propan-2-ylpyridazin-3-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46889645 · 408.9 g/mol