7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine

C22H23NO — CID 122371013

IUPAC7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine
SMILESC=C1CN=C(c2ccccc2)C=C(c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C22H23NO/c1-16-15-23-20(17-8-6-5-7-9-17)14-21(24-16)18-10-12-19(13-11-18)22(2,3)4/h5-14H,1,15H2,2-4H3
InChIKeyWUNQULYJBMHYGL-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.36
Rot. Bonds2

About 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine

7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine (PubChem CID 122371013) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine
PubChem CID122371013
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine
SMILESC=C1CN=C(c2ccccc2)C=C(c2ccc(C(C)(C)C)cc2)O1
InChIInChI=1S/C22H23NO/c1-16-15-23-20(17-8-6-5-7-9-17)14-21(24-16)18-10-12-19(13-11-18)22(2,3)4/h5-14H,1,15H2,2-4H3
InChIKeyWUNQULYJBMHYGL-UHFFFAOYSA-N
XLogP5.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine 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

2-(4-tert-butylphenyl)-4-phenyl-1,5-benzoxazepine
CID 141419849
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
5-methylidene-2-[3-(5-methylidene-4H-1,3-oxazol-2-yl)phenyl]-4H-1,3-oxazole
CID 139721162
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
5-(4-tert-butylphenyl)-4-phenyl-1,3-oxazole
CID 69005370
N-(4-tert-butylphenyl)-N-methyl-4-phenylaniline
CID 70891344
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144
5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
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
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
1-tert-butyl-4-phenylbenzene;sulfuryl dichloride
CID 174793677
2,5-bis(4-tert-butylphenyl)-3,6-dimethylpyrazine
CID 143714645

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine?
The IUPAC name of 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine (CID 122371013) is 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine.
What is the SMILES notation for 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine?
The canonical SMILES for 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine is C=C1CN=C(c2ccccc2)C=C(c2ccc(C(C)(C)C)cc2)O1.
What is the InChIKey of 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine?
The InChIKey is WUNQULYJBMHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-16-15-23-20(17-8-6-5-7-9-17)14-21(24-16)18-10-12-19(13-11-18)22(2,3)4/h5-14H,1,15H2,2-4H3.
What are the key properties of 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine?
7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine has a molecular weight of 317.43 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-2-methylidene-5-phenyl-3H-1,4-oxazepine is sourced from PubChem (CID 122371013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).