4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H19ClN2O2 — CID 42172190

IUPAC4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C21H19ClN2O2/c22-18-5-3-4-15(10-18)13-24-8-9-26-21-17(14-24)11-16(12-20(21)25)19-6-1-2-7-23-19/h1-7,10-12,25H,8-9,13-14H2
InChIKeyXAPYJIXQJHWSOU-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.50
Rot. Bonds3

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

4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42172190) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42172190
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(Cl)c1)C2
InChIInChI=1S/C21H19ClN2O2/c22-18-5-3-4-15(10-18)13-24-8-9-26-21-17(14-24)11-16(12-20(21)25)19-6-1-2-7-23-19/h1-7,10-12,25H,8-9,13-14H2
InChIKeyXAPYJIXQJHWSOU-UHFFFAOYSA-N
XLogP4.50
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249
7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480247
4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26344351
4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42163192
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 26277902
7-(3-chlorophenyl)-4-[(4-methoxy-2-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56750336
7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42172190) is 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(Cl)c1)C2.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is XAPYJIXQJHWSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c22-18-5-3-4-15(10-18)13-24-8-9-26-21-17(14-24)11-16(12-20(21)25)19-6-1-2-7-23-19/h1-7,10-12,25H,8-9,13-14H2.
What are the key properties of 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 366.85 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42172190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).