5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione

C28H25NO4 — CID 71396676

IUPAC5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione
SMILESCCCCN1C(c2ccccc2)=C(C(=O)c2ccccc2)C(=O)C(=O)OC1c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-3-19-29-24(20-13-7-4-8-14-20)23(25(30)21-15-9-5-10-16-21)26(31)28(32)33-27(29)22-17-11-6-12-18-22/h4-18,27H,2-3,19H2,1H3
InChIKeyPAJYJENCDBBCCD-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.21
Rot. Bonds7

About 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione

5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione (PubChem CID 71396676) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione.

Molecular Properties

Compound Name5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione
PubChem CID71396676
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione
SMILESCCCCN1C(c2ccccc2)=C(C(=O)c2ccccc2)C(=O)C(=O)OC1c1ccccc1
InChIInChI=1S/C28H25NO4/c1-2-3-19-29-24(20-13-7-4-8-14-20)23(25(30)21-15-9-5-10-16-21)26(31)28(32)33-27(29)22-17-11-6-12-18-22/h4-18,27H,2-3,19H2,1H3
InChIKeyPAJYJENCDBBCCD-UHFFFAOYSA-N
XLogP5.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione?
The IUPAC name of 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione (CID 71396676) is 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione.
What is the SMILES notation for 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione?
The canonical SMILES for 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione is CCCCN1C(c2ccccc2)=C(C(=O)c2ccccc2)C(=O)C(=O)OC1c1ccccc1.
What is the InChIKey of 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione?
The InChIKey is PAJYJENCDBBCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-3-19-29-24(20-13-7-4-8-14-20)23(25(30)21-15-9-5-10-16-21)26(31)28(32)33-27(29)22-17-11-6-12-18-22/h4-18,27H,2-3,19H2,1H3.
What are the key properties of 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione?
5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione has a molecular weight of 439.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-3-butyl-2,4-diphenyl-2H-1,3-oxazepine-6,7-dione is sourced from PubChem (CID 71396676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).