ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate

C14H19NO3 — CID 112706613

IUPACethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate
SMILESCCOC(=O)CCN1CCCOc2ccccc21
InChIInChI=1S/C14H19NO3/c1-2-17-14(16)8-10-15-9-5-11-18-13-7-4-3-6-12(13)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyPRXRKQOQPWGPIU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds4

About ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate

ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate (PubChem CID 112706613) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate
PubChem CID112706613
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate
SMILESCCOC(=O)CCN1CCCOc2ccccc21
InChIInChI=1S/C14H19NO3/c1-2-17-14(16)8-10-15-9-5-11-18-13-7-4-3-6-12(13)15/h3-4,6-7H,2,5,8-11H2,1H3
InChIKeyPRXRKQOQPWGPIU-UHFFFAOYSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
5-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzoxazepine
CID 112706602
N-(cyclopropylmethyl)-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)ethanamine
CID 113366675
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-methoxypropan-2-ol
CID 112706609
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
N-[3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propyl]cyclopropanamine
CID 113366586
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-phenoxyprop-2-enoate
CID 140524747
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992213
methyl 3-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoate
CID 118225615
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate?
The IUPAC name of ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate (CID 112706613) is ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate is CCOC(=O)CCN1CCCOc2ccccc21.
What is the InChIKey of ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate?
The InChIKey is PRXRKQOQPWGPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-17-14(16)8-10-15-9-5-11-18-13-7-4-3-6-12(13)15/h3-4,6-7H,2,5,8-11H2,1H3.
What are the key properties of ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate?
ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)propanoate is sourced from PubChem (CID 112706613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).