methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

C20H20F2N2O4 — CID 70902642

IUPACmethyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21
InChIInChI=1S/C20H20F2N2O4/c1-12-4-5-17-16(8-12)24(7-6-23-19(26)27-3)18(25)20(2,28-17)13-9-14(21)11-15(22)10-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,26)
InChIKeyVZNQNPHWCRMHHO-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.27
Rot. Bonds4

About methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate

methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (PubChem CID 70902642) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
PubChem CID70902642
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namemethyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate
SMILESCOC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21
InChIInChI=1S/C20H20F2N2O4/c1-12-4-5-17-16(8-12)24(7-6-23-19(26)27-3)18(25)20(2,28-17)13-9-14(21)11-15(22)10-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,26)
InChIKeyVZNQNPHWCRMHHO-UHFFFAOYSA-N
XLogP3.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate (CID 70902642) is methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is COC(=O)NCCN1C(=O)C(C)(c2cc(F)cc(F)c2)Oc2ccc(C)cc21.
What is the InChIKey of methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
The InChIKey is VZNQNPHWCRMHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-12-4-5-17-16(8-12)24(7-6-23-19(26)27-3)18(25)20(2,28-17)13-9-14(21)11-15(22)10-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,26).
What are the key properties of methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate?
methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate has a molecular weight of 390.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(3,5-difluorophenyl)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl]carbamate is sourced from PubChem (CID 70902642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).