2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C21H25FN2O5 — CID 161073880

IUPAC2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CC(C)(C)NCC(O)C2Oc3ccc(O)cc3NC2=O)ccc1F
InChIInChI=1S/C21H25FN2O5/c1-21(2,10-12-4-6-14(22)18(8-12)28-3)23-11-16(26)19-20(27)24-15-9-13(25)5-7-17(15)29-19/h4-9,16,19,23,25-26H,10-11H2,1-3H3,(H,24,27)
InChIKeyUEZWTKWBXFMOET-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.21
Rot. Bonds7

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

2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 161073880) has the molecular formula C21H25FN2O5 and a molecular weight of 404.44 g/mol. Its IUPAC name is 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID161073880
Molecular FormulaC21H25FN2O5
Molecular Weight404.44 g/mol
Exact Mass404.17
IUPAC Name2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(CC(C)(C)NCC(O)C2Oc3ccc(O)cc3NC2=O)ccc1F
InChIInChI=1S/C21H25FN2O5/c1-21(2,10-12-4-6-14(22)18(8-12)28-3)23-11-16(26)19-20(27)24-15-9-13(25)5-7-17(15)29-19/h4-9,16,19,23,25-26H,10-11H2,1-3H3,(H,24,27)
InChIKeyUEZWTKWBXFMOET-UHFFFAOYSA-N
XLogP2.21
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 161073880) is 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is COc1cc(CC(C)(C)NCC(O)C2Oc3ccc(O)cc3NC2=O)ccc1F.
What is the InChIKey of 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is UEZWTKWBXFMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5/c1-21(2,10-12-4-6-14(22)18(8-12)28-3)23-11-16(26)19-20(27)24-15-9-13(25)5-7-17(15)29-19/h4-9,16,19,23,25-26H,10-11H2,1-3H3,(H,24,27).
What are the key properties of 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 404.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-fluoro-3-methoxyphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 161073880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).