4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H23N3O2 — CID 56754538

IUPAC4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)ncn1
InChIInChI=1S/C22H23N3O2/c1-3-18-12-21(24-14-23-18)25-8-9-27-22-17(13-25)10-16(11-20(22)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
InChIKeyLHJCZDQZNQAJJM-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.12
Rot. Bonds3

About 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56754538) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56754538
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)ncn1
InChIInChI=1S/C22H23N3O2/c1-3-18-12-21(24-14-23-18)25-8-9-27-22-17(13-25)10-16(11-20(22)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3
InChIKeyLHJCZDQZNQAJJM-UHFFFAOYSA-N
XLogP4.12
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-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-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708882
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-[6-(methoxymethyl)pyrimidin-4-yl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56719362
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
4-(1-ethylpiperidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756186
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
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367

Frequently Asked Questions

What is the IUPAC name of 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56754538) is 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCc1cc(N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)ncn1.
What is the InChIKey of 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is LHJCZDQZNQAJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-18-12-21(24-14-23-18)25-8-9-27-22-17(13-25)10-16(11-20(22)26)19-7-5-4-6-15(19)2/h4-7,10-12,14,26H,3,8-9,13H2,1-2H3.
What are the key properties of 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 361.45 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56754538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).