4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C17H17NO3 — CID 5152791

IUPAC4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C17H17NO3/c1-20-14-6-4-5-13(11-14)12-18-9-10-21-16-8-3-2-7-15(16)17(18)19/h2-8,11H,9-10,12H2,1H3
InChIKeyGZUZJWHPRYMOGC-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.73
Rot. Bonds3

About 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 5152791) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID5152791
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cccc(CN2CCOc3ccccc3C2=O)c1
InChIInChI=1S/C17H17NO3/c1-20-14-6-4-5-13(11-14)12-18-9-10-21-16-8-3-2-7-15(16)17(18)19/h2-8,11H,9-10,12H2,1H3
InChIKeyGZUZJWHPRYMOGC-UHFFFAOYSA-N
XLogP2.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 5152791) is 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cccc(CN2CCOc3ccccc3C2=O)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GZUZJWHPRYMOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-14-6-4-5-13(11-14)12-18-9-10-21-16-8-3-2-7-15(16)17(18)19/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 283.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 5152791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).