methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C20H19FN2O5 — CID 3222951

IUPACmethyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21
InChIInChI=1S/C20H19FN2O5/c1-20(2)19(26)23(11-17(24)27-3)15-10-12(8-9-16(15)28-20)18(25)22-14-7-5-4-6-13(14)21/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyOXILJFHEYJAMLC-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 3222951) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID3222951
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Namemethyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21
InChIInChI=1S/C20H19FN2O5/c1-20(2)19(26)23(11-17(24)27-3)15-10-12(8-9-16(15)28-20)18(25)22-14-7-5-4-6-13(14)21/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyOXILJFHEYJAMLC-UHFFFAOYSA-N
XLogP2.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 3222951) is methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21.
What is the InChIKey of methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is OXILJFHEYJAMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-20(2)19(26)23(11-17(24)27-3)15-10-12(8-9-16(15)28-20)18(25)22-14-7-5-4-6-13(14)21/h4-10H,11H2,1-3H3,(H,22,25).
What are the key properties of methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 386.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(2-fluorophenyl)carbamoyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 3222951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).