3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C16H21F2N3O3 — CID 56866531

IUPAC3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCC(F)F)CO2
InChIInChI=1S/C16H21F2N3O3/c1-20(2)16(23)10-4-5-13-12(6-10)21(3)11(9-24-13)7-15(22)19-8-14(17)18/h4-6,11,14H,7-9H2,1-3H3,(H,19,22)
InChIKeyFDFGGIBLKYEVDG-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.36
Rot. Bonds5

About 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 56866531) has the molecular formula C16H21F2N3O3 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID56866531
Molecular FormulaC16H21F2N3O3
Molecular Weight341.36 g/mol
Exact Mass341.16
IUPAC Name3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCC(F)F)CO2
InChIInChI=1S/C16H21F2N3O3/c1-20(2)16(23)10-4-5-13-12(6-10)21(3)11(9-24-13)7-15(22)19-8-14(17)18/h4-6,11,14H,7-9H2,1-3H3,(H,19,22)
InChIKeyFDFGGIBLKYEVDG-UHFFFAOYSA-N
XLogP1.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95557738
(3S)-N,N,4-trimethyl-3-[2-[2-(methylsulfamoyl)ethylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95554009
3-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56867654
(3S)-N,N,4-trimethyl-3-[2-(2-methylprop-2-enylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95545278
(3S)-3-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95202819
3-[2-[(1-hydroxycyclohexyl)methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56742838
(3S)-3-[2-(3-ethoxypropylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95208502
(3R)-3-[2-[[1-(hydroxymethyl)cyclopropyl]amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95503035
(3R)-3-[2-[(1-ethylcyclopropyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95525299
(3R)-3-[2-[dicyclopropylmethyl(methyl)amino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 95550281
N,N,4-trimethyl-3-[2-oxo-2-[2-(2-oxoimidazolidin-1-yl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56866855
4-[[2-[6-(dimethylcarbamoyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 157013275

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 56866531) is 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)C(CC(=O)NCC(F)F)CO2.
What is the InChIKey of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is FDFGGIBLKYEVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O3/c1-20(2)16(23)10-4-5-13-12(6-10)21(3)11(9-24-13)7-15(22)19-8-14(17)18/h4-6,11,14H,7-9H2,1-3H3,(H,19,22).
What are the key properties of 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 341.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 56866531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).