4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H20N2O2 — CID 42480249

IUPAC4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O2/c24-20-13-17(19-8-4-5-9-22-19)12-18-15-23(10-11-25-21(18)20)14-16-6-2-1-3-7-16/h1-9,12-13,24H,10-11,14-15H2
InChIKeyXLUQKSCDCJAEHK-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.85
Rot. Bonds3

About 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42480249) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42480249
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccccc1)C2
InChIInChI=1S/C21H20N2O2/c24-20-13-17(19-8-4-5-9-22-19)12-18-15-23(10-11-25-21(18)20)14-16-6-2-1-3-7-16/h1-9,12-13,24H,10-11,14-15H2
InChIKeyXLUQKSCDCJAEHK-UHFFFAOYSA-N
XLogP3.85
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480247
4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42163192
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26344351
ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42276975
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
7-(5-chloro-2-pyridinyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56741707
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
7-(5-chloro-2-pyridinyl)-4-(cyclobutylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56756892
7-(5-chloro-2-pyridinyl)-4-(2-imidazol-1-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56755927

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42480249) is 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccccc1)C2.
What is the InChIKey of 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is XLUQKSCDCJAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20-13-17(19-8-4-5-9-22-19)12-18-15-23(10-11-25-21(18)20)14-16-6-2-1-3-7-16/h1-9,12-13,24H,10-11,14-15H2.
What are the key properties of 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 332.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42480249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).