methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride

C17H18ClNO3 — CID 66820482

IUPACmethyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CNCCO3)cc1.Cl
InChIInChI=1S/C17H17NO3.ClH/c1-20-17(19)13-4-2-12(3-5-13)14-6-7-16-15(10-14)11-18-8-9-21-16;/h2-7,10,18H,8-9,11H2,1H3;1H
InChIKeyVWCPDKOYNDDUGJ-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.04
Rot. Bonds2

About methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride

methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride (PubChem CID 66820482) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
PubChem CID66820482
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Namemethyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CNCCO3)cc1.Cl
InChIInChI=1S/C17H17NO3.ClH/c1-20-17(19)13-4-2-12(3-5-13)14-6-7-16-15(10-14)11-18-8-9-21-16;/h2-7,10,18H,8-9,11H2,1H3;1H
InChIKeyVWCPDKOYNDDUGJ-UHFFFAOYSA-N
XLogP3.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride (CID 66820482) is methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride is COC(=O)c1ccc(-c2ccc3c(c2)CNCCO3)cc1.Cl.
What is the InChIKey of methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride?
The InChIKey is VWCPDKOYNDDUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3.ClH/c1-20-17(19)13-4-2-12(3-5-13)14-6-7-16-15(10-14)11-18-8-9-21-16;/h2-7,10,18H,8-9,11H2,1H3;1H.
What are the key properties of methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride?
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride is sourced from PubChem (CID 66820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).