tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate

C16H21ClN2O4 — CID 119106364

IUPACtert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)18-6-7-19-9-11-8-12(17)4-5-13(11)22-10-14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyGCHZCESVNNAMGM-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.59
Rot. Bonds3

About tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate

tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate (PubChem CID 119106364) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
PubChem CID119106364
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nametert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)18-6-7-19-9-11-8-12(17)4-5-13(11)22-10-14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21)
InChIKeyGCHZCESVNNAMGM-UHFFFAOYSA-N
XLogP2.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate (CID 119106364) is tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O.
What is the InChIKey of tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate?
The InChIKey is GCHZCESVNNAMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-16(2,3)23-15(21)18-6-7-19-9-11-8-12(17)4-5-13(11)22-10-14(19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate?
tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate has a molecular weight of 340.81 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(7-chloro-3-oxo-5H-1,4-benzoxazepin-4-yl)ethyl]carbamate is sourced from PubChem (CID 119106364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).