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

C21H26FN2O5+ — CID 69107235

IUPAC2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
SMILESCOc1cc(CC[N+](C)(C)CC(O)c2cc(O)cc3c2OCC(=O)N3)ccc1F
InChIInChI=1S/C21H25FN2O5/c1-24(2,7-6-13-4-5-16(22)19(8-13)28-3)11-18(26)15-9-14(25)10-17-21(15)29-12-20(27)23-17/h4-5,8-10,18,26H,6-7,11-12H2,1-3H3,(H-,23,25,27)/p+1
InChIKeyONMXZKRJVHJJRE-UHFFFAOYSA-O
MW405.45 g/mol
LogP2.22
Rot. Bonds7

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

2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (PubChem CID 69107235) has the molecular formula C21H26FN2O5+ and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
PubChem CID69107235
Molecular FormulaC21H26FN2O5+
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
SMILESCOc1cc(CC[N+](C)(C)CC(O)c2cc(O)cc3c2OCC(=O)N3)ccc1F
InChIInChI=1S/C21H25FN2O5/c1-24(2,7-6-13-4-5-16(22)19(8-13)28-3)11-18(26)15-9-14(25)10-17-21(15)29-12-20(27)23-17/h4-5,8-10,18,26H,6-7,11-12H2,1-3H3,(H-,23,25,27)/p+1
InChIKeyONMXZKRJVHJJRE-UHFFFAOYSA-O
XLogP2.22
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
(2R)-6-methoxy-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)chromane-2-carboxamide
CID 25067561
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 13121366
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-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium (CID 69107235) is 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is COc1cc(CC[N+](C)(C)CC(O)c2cc(O)cc3c2OCC(=O)N3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
The InChIKey is ONMXZKRJVHJJRE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN2O5/c1-24(2,7-6-13-4-5-16(22)19(8-13)28-3)11-18(26)15-9-14(25)10-17-21(15)29-12-20(27)23-17/h4-5,8-10,18,26H,6-7,11-12H2,1-3H3,(H-,23,25,27)/p+1.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium?
2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium has a molecular weight of 405.45 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)ethyl-[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 69107235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).