2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide

C20H21ClFN3O3 — CID 46438122

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
SMILESCN(C)C(CNC(=O)CN1C(=O)COc2ccc(Cl)cc21)c1cccc(F)c1
InChIInChI=1S/C20H21ClFN3O3/c1-24(2)17(13-4-3-5-15(22)8-13)10-23-19(26)11-25-16-9-14(21)6-7-18(16)28-12-20(25)27/h3-9,17H,10-12H2,1-2H3,(H,23,26)
InChIKeySXRZKOPWACOTPM-UHFFFAOYSA-N
MW405.86 g/mol
LogP2.62
Rot. Bonds6

About 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide (PubChem CID 46438122) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
PubChem CID46438122
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
SMILESCN(C)C(CNC(=O)CN1C(=O)COc2ccc(Cl)cc21)c1cccc(F)c1
InChIInChI=1S/C20H21ClFN3O3/c1-24(2)17(13-4-3-5-15(22)8-13)10-23-19(26)11-25-16-9-14(21)6-7-18(16)28-12-20(25)27/h3-9,17H,10-12H2,1-2H3,(H,23,26)
InChIKeySXRZKOPWACOTPM-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39956346
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2,4-difluorophenyl)acetamide
CID 31070956
N-(3-chloro-2-fluorophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 30291298
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-fluorophenoxy)ethyl]acetamide
CID 37360924
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24640172
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 42936563
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]acetamide
CID 46522334
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 34943168
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
2-(4-chlorophenoxy)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide
CID 43017004

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide (CID 46438122) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide is CN(C)C(CNC(=O)CN1C(=O)COc2ccc(Cl)cc21)c1cccc(F)c1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide?
The InChIKey is SXRZKOPWACOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-24(2)17(13-4-3-5-15(22)8-13)10-23-19(26)11-25-16-9-14(21)6-7-18(16)28-12-20(25)27/h3-9,17H,10-12H2,1-2H3,(H,23,26).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide has a molecular weight of 405.86 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 46438122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).