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

C16H16ClNO3 — CID 86647851

IUPAC2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
SMILESCl.O=C(Oc1ccc2c(c1)CNCCO2)c1ccccc1
InChIInChI=1S/C16H15NO3.ClH/c18-16(12-4-2-1-3-5-12)20-14-6-7-15-13(10-14)11-17-8-9-19-15;/h1-7,10,17H,8-9,11H2;1H
InChIKeyUHMOJSLCKJKABC-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.81
Rot. Bonds2

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

2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride (PubChem CID 86647851) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
PubChem CID86647851
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
SMILESCl.O=C(Oc1ccc2c(c1)CNCCO2)c1ccccc1
InChIInChI=1S/C16H15NO3.ClH/c18-16(12-4-2-1-3-5-12)20-14-6-7-15-13(10-14)11-17-8-9-19-15;/h1-7,10,17H,8-9,11H2;1H
InChIKeyUHMOJSLCKJKABC-UHFFFAOYSA-N
XLogP2.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoic acid
CID 66821500
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
[4-(2-fluoroethyl)-2,3-dihydro-1,4-benzoxazin-6-yl] benzoate
CID 118130711
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414
benzene-1,3-dicarboxylate;benzene-1,3-dicarboxylic acid;cadmium(2+);2,5,24,27-tetraoxa-13,16,35,38-tetrazapentacyclo[38.4.0.06,11.018,23.028,33]tetratetraconta-1(44),6,8,10,18,20,22,28,30,32,40,42-dodecaene
CID 139075526
3H-inden-5-yl benzoate
CID 59450529
9H-carbazol-3-yl benzoate
CID 142723701
1,3-benzodioxol-5-yl 3-phenoxybenzoate
CID 4565190
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride (CID 86647851) is 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride is Cl.O=C(Oc1ccc2c(c1)CNCCO2)c1ccccc1.
What is the InChIKey of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride?
The InChIKey is UHMOJSLCKJKABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3.ClH/c18-16(12-4-2-1-3-5-12)20-14-6-7-15-13(10-14)11-17-8-9-19-15;/h1-7,10,17H,8-9,11H2;1H.
What are the key properties of 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride?
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride has a molecular weight of 305.76 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride is sourced from PubChem (CID 86647851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).