7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one

C16H14ClNO3 — CID 53152730

IUPAC7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccccc1N1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H14ClNO3/c1-20-15-5-3-2-4-13(15)18-9-11-8-12(17)6-7-14(11)21-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyMIDSIOZWBOATHG-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.27
Rot. Bonds2

About 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one

7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152730) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152730
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccccc1N1Cc2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C16H14ClNO3/c1-20-15-5-3-2-4-13(15)18-9-11-8-12(17)6-7-14(11)21-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyMIDSIOZWBOATHG-UHFFFAOYSA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-4-(3,4,5-trimethoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152485
7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152482
7-chloro-4-(5-fluoro-2-methylphenyl)-5H-1,4-benzoxazepin-3-one
CID 53152733
methyl 4-(5-chloro-2-methoxyphenyl)-3-oxo-1,4-benzoxazine-6-carboxylate
CID 139659911
2-(5-chloro-2-methoxyphenyl)-3H-isoindol-1-imine
CID 2981571
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
7,16-bis(2-methoxyphenyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-6,17-dione
CID 11016587
6-fluoro-3-(2-methoxyphenyl)-2,4-dihydro-1,3-benzoxazine
CID 712131
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
7-chloro-4-(furan-2-ylmethyl)-5H-1,4-benzoxazepin-3-one
CID 53152570
(5-chloro-2-methoxyphenyl)methyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55422262
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (CID 53152730) is 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is COc1ccccc1N1Cc2cc(Cl)ccc2OCC1=O.
What is the InChIKey of 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is MIDSIOZWBOATHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-15-5-3-2-4-13(15)18-9-11-8-12(17)6-7-14(11)21-10-16(18)19/h2-8H,9-10H2,1H3.
What are the key properties of 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one has a molecular weight of 303.75 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).