4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H25N3O2 — CID 56708882

IUPAC4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(CN2CCOc3c(O)cc(-c4ccccc4C)cc3C2)[nH]n1
InChIInChI=1S/C22H25N3O2/c1-3-18-12-19(24-23-18)14-25-8-9-27-22-17(13-25)10-16(11-21(22)26)20-7-5-4-6-15(20)2/h4-7,10-12,26H,3,8-9,13-14H2,1-2H3,(H,23,24)
InChIKeyVDFCXKCDPIUHJA-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.05
Rot. Bonds4

About 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56708882) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56708882
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCc1cc(CN2CCOc3c(O)cc(-c4ccccc4C)cc3C2)[nH]n1
InChIInChI=1S/C22H25N3O2/c1-3-18-12-19(24-23-18)14-25-8-9-27-22-17(13-25)10-16(11-21(22)26)20-7-5-4-6-15(20)2/h4-7,10-12,26H,3,8-9,13-14H2,1-2H3,(H,23,24)
InChIKeyVDFCXKCDPIUHJA-UHFFFAOYSA-N
XLogP4.05
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-ethylpyrimidin-4-yl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56754538
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
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
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]-2-(2-methylimidazol-1-yl)ethanone
CID 56749349
(2S)-2-amino-1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 56748507
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56704544
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 56742335
(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-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56708882) is 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCc1cc(CN2CCOc3c(O)cc(-c4ccccc4C)cc3C2)[nH]n1.
What is the InChIKey of 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is VDFCXKCDPIUHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-18-12-19(24-23-18)14-25-8-9-27-22-17(13-25)10-16(11-21(22)26)20-7-5-4-6-15(20)2/h4-7,10-12,26H,3,8-9,13-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 363.46 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1H-pyrazol-5-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56708882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).