2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C12H14ClNO3 — CID 166431911

IUPAC2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOc1cccc2c1CN(C(=O)CCl)CCO2
InChIInChI=1S/C12H14ClNO3/c1-16-10-3-2-4-11-9(10)8-14(5-6-17-11)12(15)7-13/h2-4H,5-8H2,1H3
InChIKeyXAOQBNDFMURJQA-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.65
Rot. Bonds2

About 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 166431911) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID166431911
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCOc1cccc2c1CN(C(=O)CCl)CCO2
InChIInChI=1S/C12H14ClNO3/c1-16-10-3-2-4-11-9(10)8-14(5-6-17-11)12(15)7-13/h2-4H,5-8H2,1H3
InChIKeyXAOQBNDFMURJQA-UHFFFAOYSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(4-methoxyphenyl)ethanone
CID 50840918
1-[17-(hydroxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-12-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110070149
(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
CID 71049810
2-chloro-1-[4-(2-methoxyanilino)piperidin-1-yl]ethanone
CID 154803745
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 71713222
[(3R)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 130660382
(4-benzylpiperazin-1-yl)-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 21472250
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
14-chloro-5-[2-(2-methoxyphenyl)acetyl]-10-methyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one
CID 133068223

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 166431911) is 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is COc1cccc2c1CN(C(=O)CCl)CCO2.
What is the InChIKey of 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is XAOQBNDFMURJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-16-10-3-2-4-11-9(10)8-14(5-6-17-11)12(15)7-13/h2-4H,5-8H2,1H3.
What are the key properties of 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 255.70 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 166431911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).