tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C17H22N4O5 — CID 144684663

IUPACtert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)(C)OC(N)=O.Cc1noc(-c2ccc3c(c2)NC(=O)CCO3)n1
InChIInChI=1S/C12H11N3O3.C5H11NO2/c1-7-13-12(18-15-7)8-2-3-10-9(6-8)14-11(16)4-5-17-10;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,14,16);1-3H3,(H2,6,7)
InChIKeyASSHLDPEFMBWQG-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 144684663) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Nametert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID144684663
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nametert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCC(C)(C)OC(N)=O.Cc1noc(-c2ccc3c(c2)NC(=O)CCO3)n1
InChIInChI=1S/C12H11N3O3.C5H11NO2/c1-7-13-12(18-15-7)8-2-3-10-9(6-8)14-11(16)4-5-17-10;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,14,16);1-3H3,(H2,6,7)
InChIKeyASSHLDPEFMBWQG-UHFFFAOYSA-N
XLogP2.65
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 123210187
7-(2-amino-6-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 96667546
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
N-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 166190861
ethyl 5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole-3-carboxylate
CID 63379362
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82485094
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82484573
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
tert-butyl N-[(3S)-7-(5-methyl-1,3,4-oxadiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 118564290

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 144684663) is tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is CC(C)(C)OC(N)=O.Cc1noc(-c2ccc3c(c2)NC(=O)CCO3)n1.
What is the InChIKey of tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is ASSHLDPEFMBWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3.C5H11NO2/c1-7-13-12(18-15-7)8-2-3-10-9(6-8)14-11(16)4-5-17-10;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,14,16);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 362.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 144684663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).