7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one

C17H16BrNO2 — CID 71447397

IUPAC7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
SMILESCc1ccc(CN2C(=O)COCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)9-19-16-7-6-15(18)8-14(16)10-21-11-17(19)20/h2-8H,9-11H2,1H3
InChIKeyGZQGWBGQDPGDHN-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.82
Rot. Bonds2

About 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one

7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 71447397) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
PubChem CID71447397
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
SMILESCc1ccc(CN2C(=O)COCc3cc(Br)ccc32)cc1
InChIInChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)9-19-16-7-6-15(18)8-14(16)10-21-11-17(19)20/h2-8H,9-11H2,1H3
InChIKeyGZQGWBGQDPGDHN-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
CID 154827514
5-bromo-1-[(4-methylphenyl)methyl]indole-2,3-dione
CID 3598956
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364678
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71447398
4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71448145
4-[(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)methyl]-N-hydroxybenzamide
CID 164609818
1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71448321
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
4-[(4-aminophenyl)methyl]morpholine-3,5-dione
CID 61328345
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one (CID 71447397) is 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one is Cc1ccc(CN2C(=O)COCc3cc(Br)ccc32)cc1.
What is the InChIKey of 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is GZQGWBGQDPGDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-12-2-4-13(5-3-12)9-19-16-7-6-15(18)8-14(16)10-21-11-17(19)20/h2-8H,9-11H2,1H3.
What are the key properties of 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one?
7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 346.22 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).