ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate

C16H21NO5 — CID 117100022

IUPACethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)CCOc2ccc(C(C)O)cc21
InChIInChI=1S/C16H21NO5/c1-3-21-16(20)6-8-17-13-10-12(11(2)18)4-5-14(13)22-9-7-15(17)19/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyRBAQACSSNSVLHD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.81
Rot. Bonds5

About ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate

ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate (PubChem CID 117100022) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
PubChem CID117100022
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)CCOc2ccc(C(C)O)cc21
InChIInChI=1S/C16H21NO5/c1-3-21-16(20)6-8-17-13-10-12(11(2)18)4-5-14(13)22-9-7-15(17)19/h4-5,10-11,18H,3,6-9H2,1-2H3
InChIKeyRBAQACSSNSVLHD-UHFFFAOYSA-N
XLogP1.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate?
The IUPAC name of ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate (CID 117100022) is ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate is CCOC(=O)CCN1C(=O)CCOc2ccc(C(C)O)cc21.
What is the InChIKey of ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate?
The InChIKey is RBAQACSSNSVLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-21-16(20)6-8-17-13-10-12(11(2)18)4-5-14(13)22-9-7-15(17)19/h4-5,10-11,18H,3,6-9H2,1-2H3.
What are the key properties of ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate?
ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate has a molecular weight of 307.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate is sourced from PubChem (CID 117100022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).