7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C19H22ClNO3 — CID 56743545

IUPAC7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCOCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H22ClNO3/c1-2-23-8-6-21-7-9-24-19-16(13-21)10-15(12-18(19)22)14-4-3-5-17(20)11-14/h3-5,10-12,22H,2,6-9,13H2,1H3
InChIKeyQNAMRORMSBEWIS-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.94
Rot. Bonds5

About 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 56743545) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID56743545
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCCOCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C19H22ClNO3/c1-2-23-8-6-21-7-9-24-19-16(13-21)10-15(12-18(19)22)14-4-3-5-17(20)11-14/h3-5,10-12,22H,2,6-9,13H2,1H3
InChIKeyQNAMRORMSBEWIS-UHFFFAOYSA-N
XLogP3.94
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353
methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate
CID 56751525
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
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
propan-2-yl 7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 56753593
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
CID 56740883
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094
[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56709768

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 56743545) is 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is CCOCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is QNAMRORMSBEWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-2-23-8-6-21-7-9-24-19-16(13-21)10-15(12-18(19)22)14-4-3-5-17(20)11-14/h3-5,10-12,22H,2,6-9,13H2,1H3.
What are the key properties of 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 347.84 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 56743545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).