7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H23N3O3 — CID 56712271

IUPAC7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(c1noc(C(C)C)n1)CCO2
InChIInChI=1S/C21H23N3O3/c1-13(2)20-22-21(23-27-20)24-8-9-26-19-16(12-24)10-15(11-18(19)25)17-7-5-4-6-14(17)3/h4-7,10-11,13,25H,8-9,12H2,1-3H3
InChIKeyYEEMJVXIDZGPBA-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.27
Rot. Bonds3

About 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56712271) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56712271
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccccc1-c1cc(O)c2c(c1)CN(c1noc(C(C)C)n1)CCO2
InChIInChI=1S/C21H23N3O3/c1-13(2)20-22-21(23-27-20)24-8-9-26-19-16(12-24)10-15(11-18(19)25)17-7-5-4-6-14(17)3/h4-7,10-11,13,25H,8-9,12H2,1-3H3
InChIKeyYEEMJVXIDZGPBA-UHFFFAOYSA-N
XLogP4.27
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol 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

4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56754538
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743052
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756186
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708882
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 56742335
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56712271) is 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccccc1-c1cc(O)c2c(c1)CN(c1noc(C(C)C)n1)CCO2.
What is the InChIKey of 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is YEEMJVXIDZGPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)20-22-21(23-27-20)24-8-9-26-19-16(12-24)10-15(11-18(19)25)17-7-5-4-6-14(17)3/h4-7,10-11,13,25H,8-9,12H2,1-3H3.
What are the key properties of 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 365.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56712271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).