ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate

C14H18N2O4 — CID 40887756

IUPACethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2
InChIInChI=1S/C14H18N2O4/c1-4-19-13(18)15-9-5-6-11-10(7-9)16-12(17)14(2,3)8-20-11/h5-7H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDIBUNDZVCAGSHY-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.61
Rot. Bonds2

About ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate

ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate (PubChem CID 40887756) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
PubChem CID40887756
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2
InChIInChI=1S/C14H18N2O4/c1-4-19-13(18)15-9-5-6-11-10(7-9)16-12(17)14(2,3)8-20-11/h5-7H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyDIBUNDZVCAGSHY-UHFFFAOYSA-N
XLogP2.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
CID 40887752
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-methyl-3-nitrobenzamide
CID 40887726
2-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-nitrobenzamide
CID 40887786
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2,4-dimethylbenzenesulfonamide
CID 40958696
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
N-[4-[(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40958782
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-4-propoxybenzenesulfonamide
CID 40958807
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031

Frequently Asked Questions

What is the IUPAC name of ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate?
The IUPAC name of ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate (CID 40887756) is ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate.
What is the SMILES notation for ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate?
The canonical SMILES for ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate is CCOC(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2.
What is the InChIKey of ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate?
The InChIKey is DIBUNDZVCAGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-19-13(18)15-9-5-6-11-10(7-9)16-12(17)14(2,3)8-20-11/h5-7H,4,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate?
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate has a molecular weight of 278.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate is sourced from PubChem (CID 40887756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).