6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C21H26N2O5 — CID 11504295

💊View drug profile → olodaterol
IUPAC6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyCOUYJEVMBVSIHV-SFHVURJKSA-N
MW386.45 g/mol
LogP2.38
Rot. Bonds7

About 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11504295) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID11504295
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1
InChIInChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyCOUYJEVMBVSIHV-SFHVURJKSA-N
XLogP2.38
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Olodaterol Hydrochloride
CID 11711522
BI167107
CID 45483813
8-[(1r)-2-{[1,1-Dimethyl-2-(2-Methylphenyl)ethyl]amino}-1-Hydroxyethyl]-5-Hydroxy-2h-1,4-Benzoxazin-3(4h)-One
CID 49837874
6-hydroxy-8-[1-hydroxy-2-[(2-methyl-4-phenylbutan-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 13121366
5-hydroxy-8-(1-hydroxy-2-(1-(4-hydroxyphenyl)-2-methylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 13345218
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-phenylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483810
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethoxy)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483814
5-hydroxy-8-(1-hydroxy-2-(3-methyl-1-o-tolylpropan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483816
8-(2-(1-(4-ethylphenyl)-2-methylpropan-2-ylamino)-1-hydroxyethyl)-5-hydroxy-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483843
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
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(4-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483864
5-hydroxy-8-(1-hydroxy-2-(2-methyl-1-(3-(trifluoromethyl)phenyl)propan-2-ylamino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 45483868

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 11504295) is 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.
What is the InChIKey of 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is COUYJEVMBVSIHV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 386.45 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11504295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).