5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one

C19H20N2O2 — CID 168514850

IUPAC5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2cc(N3CCCC3)ccc2Oc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-2-21-16-7-3-4-8-18(16)23-17-10-9-14(13-15(17)19(21)22)20-11-5-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
InChIKeyCJMYOLCDWPEGAV-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.06
Rot. Bonds2

About 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one

5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one (PubChem CID 168514850) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
PubChem CID168514850
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one
SMILESCCN1C(=O)c2cc(N3CCCC3)ccc2Oc2ccccc21
InChIInChI=1S/C19H20N2O2/c1-2-21-16-7-3-4-8-18(16)23-17-10-9-14(13-15(17)19(21)22)20-11-5-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3
InChIKeyCJMYOLCDWPEGAV-UHFFFAOYSA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
5-ethyl-3-(piperidine-1-carbonyl)benzo[b][1,4]benzoxazepin-6-one
CID 53037560
4-ethyl-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889046
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
2-ethyl-5-piperazin-1-ylisoindole-1,3-dione
CID 117006287
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947269
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 40889087
methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563041
3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-ethylbenzo[b][1,4]benzoxazepin-6-one
CID 53037539
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-methoxy-2-methylbenzenesulfonamide
CID 40889101
5-[2-(methylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
CID 164683052

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one (CID 168514850) is 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one is CCN1C(=O)c2cc(N3CCCC3)ccc2Oc2ccccc21.
What is the InChIKey of 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
The InChIKey is CJMYOLCDWPEGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-21-16-7-3-4-8-18(16)23-17-10-9-14(13-15(17)19(21)22)20-11-5-6-12-20/h3-4,7-10,13H,2,5-6,11-12H2,1H3.
What are the key properties of 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one?
5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one has a molecular weight of 308.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-8-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 168514850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).