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

C16H14ClNO3 — CID 53152482

IUPAC7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(N2Cc3cc(Cl)ccc3OCC2=O)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-14-5-3-13(4-6-14)18-9-11-8-12(17)2-7-15(11)21-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyQFYYLQQZGCBYHB-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.27
Rot. Bonds2

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

7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (PubChem CID 53152482) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
PubChem CID53152482
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(N2Cc3cc(Cl)ccc3OCC2=O)cc1
InChIInChI=1S/C16H14ClNO3/c1-20-14-5-3-13(4-6-14)18-9-11-8-12(17)2-7-15(11)21-10-16(18)19/h2-8H,9-10H2,1H3
InChIKeyQFYYLQQZGCBYHB-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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one (CID 53152482) is 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is COc1ccc(N2Cc3cc(Cl)ccc3OCC2=O)cc1.
What is the InChIKey of 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
The InChIKey is QFYYLQQZGCBYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-20-14-5-3-13(4-6-14)18-9-11-8-12(17)2-7-15(11)21-10-16(18)19/h2-8H,9-10H2,1H3.
What are the key properties of 7-chloro-4-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one?
7-chloro-4-(4-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-(4-methoxyphenyl)-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).