5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C22H26N2O5 — CID 23106085

IUPAC5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CCC2(NCC(O)c3ccc(O)c4c3OCC(=O)N4)CC2)cc1
InChIInChI=1S/C22H26N2O5/c1-28-15-4-2-14(3-5-15)8-9-22(10-11-22)23-12-18(26)16-6-7-17(25)20-21(16)29-13-19(27)24-20/h2-7,18,23,25-26H,8-13H2,1H3,(H,24,27)
InChIKeyFEQBFJMMFNAZIZ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.52
Rot. Bonds8

About 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 23106085) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID23106085
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(CCC2(NCC(O)c3ccc(O)c4c3OCC(=O)N4)CC2)cc1
InChIInChI=1S/C22H26N2O5/c1-28-15-4-2-14(3-5-15)8-9-22(10-11-22)23-12-18(26)16-6-7-17(25)20-21(16)29-13-19(27)24-20/h2-7,18,23,25-26H,8-13H2,1H3,(H,24,27)
InChIKeyFEQBFJMMFNAZIZ-UHFFFAOYSA-N
XLogP2.52
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 11504295
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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
4-guanidino-N-(4-(2-(2-hydroxy-2-(5-hydroxy-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-8-yl)ethylamino)-2-methylpropyl)phenyl)butanamide
CID 45101519
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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 23106085) is 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one is COc1ccc(CCC2(NCC(O)c3ccc(O)c4c3OCC(=O)N4)CC2)cc1.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FEQBFJMMFNAZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-15-4-2-14(3-5-15)8-9-22(10-11-22)23-12-18(26)16-6-7-17(25)20-21(16)29-13-19(27)24-20/h2-7,18,23,25-26H,8-13H2,1H3,(H,24,27).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 398.46 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[1-[2-(4-methoxyphenyl)ethyl]cyclopropyl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23106085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).