methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate

C16H22N2O4 — CID 147213736

IUPACmethyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate
SMILESCCN1CCOc2cc(NC(C)(C)C(=O)OC)ccc2C1=O
InChIInChI=1S/C16H22N2O4/c1-5-18-8-9-22-13-10-11(6-7-12(13)14(18)19)17-16(2,3)15(20)21-4/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeyCFRTWSNZEKVCDV-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.90
Rot. Bonds4

About methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate

methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate (PubChem CID 147213736) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate
PubChem CID147213736
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate
SMILESCCN1CCOc2cc(NC(C)(C)C(=O)OC)ccc2C1=O
InChIInChI=1S/C16H22N2O4/c1-5-18-8-9-22-13-10-11(6-7-12(13)14(18)19)17-16(2,3)15(20)21-4/h6-7,10,17H,5,8-9H2,1-4H3
InChIKeyCFRTWSNZEKVCDV-UHFFFAOYSA-N
XLogP1.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate with MolForge

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Related Compounds

ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 171523267
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-4-(trifluoromethyl)benzamide
CID 18571570
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-phenoxyacetamide
CID 16826908
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-2-(4-methoxyphenyl)acetamide
CID 16826905
2-(4-chlorophenoxy)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)acetamide
CID 16826909
N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)-3,4-difluorobenzamide
CID 40958043
N,4-diethyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82063139
N-[4-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]propanamide
CID 40889500
1-(4-chlorophenyl)-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)methanesulfonamide
CID 40889517
3-ethyl-7,8-dihydro-2H-[1,4]dioxino[2,3-g][1,3]benzoxazin-4-one
CID 70641618
5-ethyl-N-(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)thiophene-2-sulfonamide
CID 40889490
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate (CID 147213736) is methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate is CCN1CCOc2cc(NC(C)(C)C(=O)OC)ccc2C1=O.
What is the InChIKey of methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate?
The InChIKey is CFRTWSNZEKVCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-18-8-9-22-13-10-11(6-7-12(13)14(18)19)17-16(2,3)15(20)21-4/h6-7,10,17H,5,8-9H2,1-4H3.
What are the key properties of methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate?
methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate has a molecular weight of 306.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-ethyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 147213736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).