5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one

C16H14N2O2 — CID 54146126

IUPAC5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one
SMILESCC=CCN1C(=O)c2ccccc2Oc2ncccc21
InChIInChI=1S/C16H14N2O2/c1-2-3-11-18-13-8-6-10-17-15(13)20-14-9-5-4-7-12(14)16(18)19/h2-10H,11H2,1H3
InChIKeyOEMXDSFSCPQHFB-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.41
Rot. Bonds2

About 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one

5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one (PubChem CID 54146126) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one
PubChem CID54146126
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one
SMILESCC=CCN1C(=O)c2ccccc2Oc2ncccc21
InChIInChI=1S/C16H14N2O2/c1-2-3-11-18-13-8-6-10-17-15(13)20-14-9-5-4-7-12(14)16(18)19/h2-10H,11H2,1H3
InChIKeyOEMXDSFSCPQHFB-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Piclozotan
CID 9801640
11C-Pbr-28
CID 11653141
N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide
CID 9841240
2-((2-ethylphenyl)methoxy)-N-(pyridin-3-yl)benzamide
CID 118911741
2-Chloro-5-(methylthioethyl)-pyrido(2,3-b)(1,4)benzoxazepin-6(5H)-one
CID 453956
3-Amino-6,9-dimethyl-pyrido(2,3-b)(1,5)benzoxazepin-5(6H)-one
CID 453974
3-Amino 6,7,9-trimethyl-pyrido(2,3-b)(1,5)benzoxazepin-5(6H)-one
CID 453978
3-Amino-6-ethyl-7,9-dimethyl-pyrido(2,3-b)(1,5)benzoxazepin-5(6H)-one
CID 453979
5-(4-Methylpiperazin-1-Yl)-2-Phenylmethoxy-~{n}-Pyridin-3-Yl-Benzamide
CID 51357515
US9546152, example 62
CID 74221626
US9546152, example 19
CID 74222402
2-methoxy-N-pyridin-4-ylbenzamide
CID 814758

Frequently Asked Questions

What is the IUPAC name of 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one (CID 54146126) is 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one is CC=CCN1C(=O)c2ccccc2Oc2ncccc21.
What is the InChIKey of 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one?
The InChIKey is OEMXDSFSCPQHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-3-11-18-13-8-6-10-17-15(13)20-14-9-5-4-7-12(14)16(18)19/h2-10H,11H2,1H3.
What are the key properties of 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one?
5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one has a molecular weight of 266.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-2-enylpyrido[2,3-b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 54146126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).