benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone

C19H17NO3 — CID 18663618

IUPACbenzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone
SMILESO=C(C1=Cc2ccccc2Oc2ccccc21)N1CCOCC1
InChIInChI=1S/C19H17NO3/c21-19(20-9-11-22-12-10-20)16-13-14-5-1-3-7-17(14)23-18-8-4-2-6-15(16)18/h1-8,13H,9-12H2
InChIKeySOWPVJVXEOZPBK-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.19
Rot. Bonds1

About benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone

benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone (PubChem CID 18663618) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone.

Molecular Properties

Compound Namebenzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone
PubChem CID18663618
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namebenzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone
SMILESO=C(C1=Cc2ccccc2Oc2ccccc21)N1CCOCC1
InChIInChI=1S/C19H17NO3/c21-19(20-9-11-22-12-10-20)16-13-14-5-1-3-7-17(14)23-18-8-4-2-6-15(16)18/h1-8,13H,9-12H2
InChIKeySOWPVJVXEOZPBK-UHFFFAOYSA-N
XLogP3.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone?
The IUPAC name of benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone (CID 18663618) is benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone.
What is the SMILES notation for benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone?
The canonical SMILES for benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone is O=C(C1=Cc2ccccc2Oc2ccccc21)N1CCOCC1.
What is the InChIKey of benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone?
The InChIKey is SOWPVJVXEOZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-19(20-9-11-22-12-10-20)16-13-14-5-1-3-7-17(14)23-18-8-4-2-6-15(16)18/h1-8,13H,9-12H2.
What are the key properties of benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone?
benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone has a molecular weight of 307.35 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[b][1]benzoxepin-5-yl(morpholin-4-yl)methanone is sourced from PubChem (CID 18663618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).