[8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate

C27H26F2N2O6 — CID 21100141

About [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate

[8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate (PubChem CID 21100141) has the molecular formula C27H26F2N2O6 and a molecular weight of 512.51 g/mol. Its IUPAC name is [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate.

Molecular Properties

• Compound Name: [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate
• PubChem CID: 21100141
• Molecular Formula: C27H26F2N2O6
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.18
• IUPAC Name: [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate
• SMILES: CC(C)(Cc1cc(F)cc(F)c1)NC[C@H](O)c1cc(OC(=O)c2ccccc2O)cc2c1OCC(=O)N2
• InChI: InChI=1S/C27H26F2N2O6/c1-27(2,12-15-7-16(28)9-17(29)8-15)30-13-23(33)20-10-18(11-21-25(20)36-14-24(34)31-21)37-26(35)19-5-3-4-6-22(19)32/h3-11,23,30,32-33H,12-14H2,1-2H3,(H,31,34)/t23-/m0/s1
• InChIKey: RPCLQXHYSIUZJI-QHCPKHFHSA-N
• XLogP: 3.86
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate?

The IUPAC name of [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate (CID 21100141) is [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate.

What is the SMILES notation for [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate?

The canonical SMILES for [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate is CC(C)(Cc1cc(F)cc(F)c1)NC[C@H](O)c1cc(OC(=O)c2ccccc2O)cc2c1OCC(=O)N2.

What is the InChIKey of [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate?

The InChIKey is RPCLQXHYSIUZJI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H26F2N2O6/c1-27(2,12-15-7-16(28)9-17(29)8-15)30-13-23(33)20-10-18(11-21-25(20)36-14-24(34)31-21)37-26(35)19-5-3-4-6-22(19)32/h3-11,23,30,32-33H,12-14H2,1-2H3,(H,31,34)/t23-/m0/s1.

What are the key properties of [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate?

[8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate has a molecular weight of 512.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(1R)-2-[[1-(3,5-difluorophenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-3-oxo-4H-1,4-benzoxazin-6-yl] 2-hydroxybenzoate is sourced from PubChem (CID 21100141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).