2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide

C20H19ClF2N2O5 — CID 43042432

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
SMILESCOc1cc(CN(C)C(=O)CN2C(=O)COc3ccc(Cl)cc32)ccc1OC(F)F
InChIInChI=1S/C20H19ClF2N2O5/c1-24(9-12-3-5-16(30-20(22)23)17(7-12)28-2)18(26)10-25-14-8-13(21)4-6-15(14)29-11-19(25)27/h3-8,20H,9-11H2,1-2H3
InChIKeyZGYPDWQZDIBDOA-UHFFFAOYSA-N
MW440.83 g/mol
LogP3.33
Rot. Bonds7

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide (PubChem CID 43042432) has the molecular formula C20H19ClF2N2O5 and a molecular weight of 440.83 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
PubChem CID43042432
Molecular FormulaC20H19ClF2N2O5
Molecular Weight440.83 g/mol
Exact Mass440.10
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
SMILESCOc1cc(CN(C)C(=O)CN2C(=O)COc3ccc(Cl)cc32)ccc1OC(F)F
InChIInChI=1S/C20H19ClF2N2O5/c1-24(9-12-3-5-16(30-20(22)23)17(7-12)28-2)18(26)10-25-14-8-13(21)4-6-15(14)29-11-19(25)27/h3-8,20H,9-11H2,1-2H3
InChIKeyZGYPDWQZDIBDOA-UHFFFAOYSA-N
XLogP3.33
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.83
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 34755144
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
N-cyclopropyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 39968246
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 55611938
2-(4-acetyl-1,4-diazepan-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
CID 17495525
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92786673
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
N-[(4-chlorophenyl)methyl]-4-(difluoromethoxy)-3-methoxy-N-methylbenzamide
CID 55328783
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 31121156
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 31985247
5-bromo-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-2-oxoethyl]furan-2-carboxamide
CID 27781128

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide (CID 43042432) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide is COc1cc(CN(C)C(=O)CN2C(=O)COc3ccc(Cl)cc32)ccc1OC(F)F.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
The InChIKey is ZGYPDWQZDIBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O5/c1-24(9-12-3-5-16(30-20(22)23)17(7-12)28-2)18(26)10-25-14-8-13(21)4-6-15(14)29-11-19(25)27/h3-8,20H,9-11H2,1-2H3.
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide has a molecular weight of 440.83 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 43042432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).