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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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).