N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C17H19N3O4 — CID 138023599

IUPACN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCc1noc(C)c1CNC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H19N3O4/c1-3-14-13(10(2)24-20-14)9-19-16(21)11-4-5-15-12(8-11)17(22)18-6-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyRCMLSZYNPOXXAF-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.60
Rot. Bonds4

About N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide

N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 138023599) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID138023599
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCCc1noc(C)c1CNC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C17H19N3O4/c1-3-14-13(10(2)24-20-14)9-19-16(21)11-4-5-15-12(8-11)17(22)18-6-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyRCMLSZYNPOXXAF-UHFFFAOYSA-N
XLogP1.60
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236
5-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 136565497
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525439
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
N-(8-oxaspiro[4.5]decan-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 136565131
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525479
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 83853247

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 138023599) is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CCc1noc(C)c1CNC(=O)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is RCMLSZYNPOXXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-14-13(10(2)24-20-14)9-19-16(21)11-4-5-15-12(8-11)17(22)18-6-7-23-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 138023599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).