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

C21H24ClNO4 — CID 56751525

IUPACmethyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate
SMILESCOC(=O)CCCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H24ClNO4/c1-26-20(25)7-2-3-8-23-9-10-27-21-17(14-23)11-16(13-19(21)24)15-5-4-6-18(22)12-15/h4-6,11-13,24H,2-3,7-10,14H2,1H3
InChIKeyGLTSTIWIKMMFNO-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.25
Rot. Bonds6

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

methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate (PubChem CID 56751525) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate
PubChem CID56751525
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namemethyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate
SMILESCOC(=O)CCCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C21H24ClNO4/c1-26-20(25)7-2-3-8-23-9-10-27-21-17(14-23)11-16(13-19(21)24)15-5-4-6-18(22)12-15/h4-6,11-13,24H,2-3,7-10,14H2,1H3
InChIKeyGLTSTIWIKMMFNO-UHFFFAOYSA-N
XLogP4.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate with MolForge

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Related Compounds

7-(3-chlorophenyl)-4-(2-ethoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56743545
7-(3-chlorophenyl)-4-(2-morpholin-4-ylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56740353
N-[4-[[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenyl]acetamide
CID 26277902
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(methylamino)ethanone;hydrochloride
CID 154892249
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylsulfanylpropan-1-one
CID 56740883
7-(3-chlorophenyl)-4-(furan-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26404930
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
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxybutan-1-one
CID 56744908
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 95227094

Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate?
The IUPAC name of methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate (CID 56751525) is methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate?
The canonical SMILES for methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate is COC(=O)CCCCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1.
What is the InChIKey of methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate?
The InChIKey is GLTSTIWIKMMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-26-20(25)7-2-3-8-23-9-10-27-21-17(14-23)11-16(13-19(21)24)15-5-4-6-18(22)12-15/h4-6,11-13,24H,2-3,7-10,14H2,1H3.
What are the key properties of methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate?
methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate has a molecular weight of 389.88 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pentanoate is sourced from PubChem (CID 56751525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).