ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate

C22H24F2N2O5 — CID 71450784

IUPACethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(CO)CN2C
InChIInChI=1S/C22H24F2N2O5/c1-4-30-21(29)20(28)26(11-14-7-15(23)9-16(24)8-14)17-5-6-18-19(10-17)31-22(2,13-27)12-25(18)3/h5-10,27H,4,11-13H2,1-3H3
InChIKeyPHBZPHZFKWGSFE-UHFFFAOYSA-N
MW434.44 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate

ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate (PubChem CID 71450784) has the molecular formula C22H24F2N2O5 and a molecular weight of 434.44 g/mol. Its IUPAC name is ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
PubChem CID71450784
Molecular FormulaC22H24F2N2O5
Molecular Weight434.44 g/mol
Exact Mass434.17
IUPAC Nameethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(CO)CN2C
InChIInChI=1S/C22H24F2N2O5/c1-4-30-21(29)20(28)26(11-14-7-15(23)9-16(24)8-14)17-5-6-18-19(10-17)31-22(2,13-27)12-25(18)3/h5-10,27H,4,11-13H2,1-3H3
InChIKeyPHBZPHZFKWGSFE-UHFFFAOYSA-N
XLogP2.64
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate (CID 71450784) is ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(CO)CN2C.
What is the InChIKey of ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?
The InChIKey is PHBZPHZFKWGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O5/c1-4-30-21(29)20(28)26(11-14-7-15(23)9-16(24)8-14)17-5-6-18-19(10-17)31-22(2,13-27)12-25(18)3/h5-10,27H,4,11-13H2,1-3H3.
What are the key properties of ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate?
ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate has a molecular weight of 434.44 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,5-difluorophenyl)methyl-[2-(hydroxymethyl)-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate is sourced from PubChem (CID 71450784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).