8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C20H22F2N2O4 — CID 45483852

IUPAC8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H22F2N2O4/c1-20(2,8-11-5-12(21)7-13(22)6-11)23-9-16(26)14-3-4-15(25)18-19(14)28-10-17(27)24-18/h3-7,16,23,25-26H,8-10H2,1-2H3,(H,24,27)
InChIKeyGPMLMUUTSBYUPA-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.65
Rot. Bonds6

About 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 45483852) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID45483852
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C20H22F2N2O4/c1-20(2,8-11-5-12(21)7-13(22)6-11)23-9-16(26)14-3-4-15(25)18-19(14)28-10-17(27)24-18/h3-7,16,23,25-26H,8-10H2,1-2H3,(H,24,27)
InChIKeyGPMLMUUTSBYUPA-UHFFFAOYSA-N
XLogP2.65
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 45483852) is 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is GPMLMUUTSBYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-20(2,8-11-5-12(21)7-13(22)6-11)23-9-16(26)14-3-4-15(25)18-19(14)28-10-17(27)24-18/h3-7,16,23,25-26H,8-10H2,1-2H3,(H,24,27).
What are the key properties of 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 392.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).