tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one

C17H25ClN2O4 — CID 145466177

IUPACtert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)(C)OC(N)=O.CC(C)N1C(=O)CCOc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2.C5H11NO2/c1-8(2)14-10-4-3-9(13)7-11(10)16-6-5-12(14)15;1-5(2,3)8-4(6)7/h3-4,7-8H,5-6H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyYIKJJDQXMMYSMD-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.74
Rot. Bonds1

About tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one

tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 145466177) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Nametert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID145466177
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Nametert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)(C)OC(N)=O.CC(C)N1C(=O)CCOc2cc(Cl)ccc21
InChIInChI=1S/C12H14ClNO2.C5H11NO2/c1-8(2)14-10-4-3-9(13)7-11(10)16-6-5-12(14)15;1-5(2,3)8-4(6)7/h3-4,7-8H,5-6H2,1-2H3;1-3H3,(H2,6,7)
InChIKeyYIKJJDQXMMYSMD-UHFFFAOYSA-N
XLogP3.74
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 145466177) is tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one is CC(C)(C)OC(N)=O.CC(C)N1C(=O)CCOc2cc(Cl)ccc21.
What is the InChIKey of tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is YIKJJDQXMMYSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2.C5H11NO2/c1-8(2)14-10-4-3-9(13)7-11(10)16-6-5-12(14)15;1-5(2,3)8-4(6)7/h3-4,7-8H,5-6H2,1-2H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one?
tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 356.85 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;8-chloro-5-propan-2-yl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 145466177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).