2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium

C20H23F2N2O4+ — CID 68721396

IUPAC2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(F)c(F)c1)CC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C20H22F2N2O4/c1-24(2,6-5-12-3-4-15(21)16(22)7-12)10-18(26)14-8-13(25)9-17-20(14)28-11-19(27)23-17/h3-4,7-9,18,26H,5-6,10-11H2,1-2H3,(H-,23,25,27)/p+1
InChIKeyQMFPMKDAZLKQPQ-UHFFFAOYSA-O
MW393.41 g/mol
LogP2.35
Rot. Bonds6

About 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium

2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (PubChem CID 68721396) has the molecular formula C20H23F2N2O4+ and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
PubChem CID68721396
Molecular FormulaC20H23F2N2O4+
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc(F)c(F)c1)CC(O)c1cc(O)cc2c1OCC(=O)N2
InChIInChI=1S/C20H22F2N2O4/c1-24(2,6-5-12-3-4-15(21)16(22)7-12)10-18(26)14-8-13(25)9-17-20(14)28-11-19(27)23-17/h3-4,7-9,18,26H,5-6,10-11H2,1-2H3,(H-,23,25,27)/p+1
InChIKeyQMFPMKDAZLKQPQ-UHFFFAOYSA-O
XLogP2.35
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Olodaterol
CID 11504295
Olodaterol Hydrochloride
CID 11711522
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 13121366
8-(2-(1-(3,5-difluorophenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483852
rac-6-hydroxy-8-(1-hydroxy-2-(2-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 46232769
6-hydroxy-8-[1-hydroxy-2-[3-(3-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156009485
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4,4-diphenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010781
6-hydroxy-8-[1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010795
6-hydroxy-8-[(1R)-1-hydroxy-2-[[4-(3-hydroxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156010907
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxyphenyl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156013776
2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[3-(2-methoxyphenyl)-1,1-dimethylpropyl]amino]ethyl]-, hydrochloride (1:1)
CID 156014114
6-hydroxy-8-[1-hydroxy-2-[3-(2-hydroxyphenyl)propylamino]ethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 156014684

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The IUPAC name of 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (CID 68721396) is 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.
What is the SMILES notation for 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The canonical SMILES for 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is C[N+](C)(CCc1ccc(F)c(F)c1)CC(O)c1cc(O)cc2c1OCC(=O)N2.
What is the InChIKey of 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The InChIKey is QMFPMKDAZLKQPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F2N2O4/c1-24(2,6-5-12-3-4-15(21)16(22)7-12)10-18(26)14-8-13(25)9-17-20(14)28-11-19(27)23-17/h3-4,7-9,18,26H,5-6,10-11H2,1-2H3,(H-,23,25,27)/p+1.
What are the key properties of 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium has a molecular weight of 393.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 68721396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).