2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine

C25H23NO — CID 141419849

IUPAC2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine
SMILESCC(C)(C)c1ccc(C2=CC(c3ccccc3)=Nc3ccccc3O2)cc1
InChIInChI=1S/C25H23NO/c1-25(2,3)20-15-13-19(14-16-20)24-17-22(18-9-5-4-6-10-18)26-21-11-7-8-12-23(21)27-24/h4-17H,1-3H3
InChIKeyPBLQCECFCAOZOQ-UHFFFAOYSA-N
MW353.46 g/mol
LogP6.54
Rot. Bonds2

About 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine

2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine (PubChem CID 141419849) has the molecular formula C25H23NO and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine
PubChem CID141419849
Molecular FormulaC25H23NO
Molecular Weight353.46 g/mol
Exact Mass353.18
IUPAC Name2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine
SMILESCC(C)(C)c1ccc(C2=CC(c3ccccc3)=Nc3ccccc3O2)cc1
InChIInChI=1S/C25H23NO/c1-25(2,3)20-15-13-19(14-16-20)24-17-22(18-9-5-4-6-10-18)26-21-11-7-8-12-23(21)27-24/h4-17H,1-3H3
InChIKeyPBLQCECFCAOZOQ-UHFFFAOYSA-N
XLogP6.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine
CID 122371013
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344
5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
5-(4-tert-butylphenyl)-4-phenyl-1,3-oxazole
CID 69005370
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665289
6-tert-butyl-4-methyl-2,4-diphenylchromene
CID 45112727
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
2,7-bis[4-(4-tert-butylphenyl)phenyl]-9,10-diphenylanthracene
CID 59745944

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine?
The IUPAC name of 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine (CID 141419849) is 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine is CC(C)(C)c1ccc(C2=CC(c3ccccc3)=Nc3ccccc3O2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine?
The InChIKey is PBLQCECFCAOZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO/c1-25(2,3)20-15-13-19(14-16-20)24-17-22(18-9-5-4-6-10-18)26-21-11-7-8-12-23(21)27-24/h4-17H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine?
2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine has a molecular weight of 353.46 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine is sourced from PubChem (CID 141419849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).