5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one

C16H16N2O2 — CID 164683052

IUPAC5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCNCCN1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H16N2O2/c1-17-10-11-18-13-7-3-5-9-15(13)20-14-8-4-2-6-12(14)16(18)19/h2-9,17H,10-11H2,1H3
InChIKeyGQHHHCMOIFNFFV-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.66
Rot. Bonds3

About 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one

5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 164683052) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
PubChem CID164683052
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
SMILESCNCCN1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C16H16N2O2/c1-17-10-11-18-13-7-3-5-9-15(13)20-14-8-4-2-6-12(14)16(18)19/h2-9,17H,10-11H2,1H3
InChIKeyGQHHHCMOIFNFFV-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanoic acid
CID 142782394
2-methyl-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61387963
5-[2-(benzylamino)ethyl]-3-methylbenzo[b][1,4]benzoxazepin-6-one
CID 164683056
5-[(4-iodophenyl)methyl]benzo[b][1,4]benzoxazepin-6-one
CID 59783881
3-methoxy-11-methyl-5-[2-(methylamino)ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 164683042
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one;hydrochloride
CID 86006715
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
CID 174190215
4-bromo-2-[2-(methylamino)ethyl]isoindole-1,3-dione
CID 117031725
N-[(6-oxobenzo[b][1,4]benzoxazepin-5-yl)methyl]-N-phenylmethoxyformamide
CID 58388821
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
CID 168514850
2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethylamino]ethylamino]ethyl]isoindole-1,3-dione
CID 3090844

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one (CID 164683052) is 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one is CNCCN1C(=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is GQHHHCMOIFNFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-17-10-11-18-13-7-3-5-9-15(13)20-14-8-4-2-6-12(14)16(18)19/h2-9,17H,10-11H2,1H3.
What are the key properties of 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one?
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 268.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 164683052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).