1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one

C16H14BrNO2 — CID 154827514

IUPAC1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-14-6-7-15-13(8-14)10-20-11-16(19)18(15)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyBFXBHJHCCTXPIL-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.51
Rot. Bonds2

About 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one

1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one (PubChem CID 154827514) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
PubChem CID154827514
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2cc(Br)ccc2N1Cc1ccccc1
InChIInChI=1S/C16H14BrNO2/c17-14-6-7-15-13(8-14)10-20-11-16(19)18(15)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKeyBFXBHJHCCTXPIL-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
CID 71447397
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
1-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-3H-indol-2-one;dihydrochloride
CID 23363928
4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71448145
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71448321
4-[(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)methyl]-N-hydroxybenzamide
CID 164609818
8-bromo-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71447398
1-benzyl-5-bromo-3,3-difluoroindol-2-one
CID 102306574
3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
CID 71447655
1-benzyl-4H-3,1-benzoxazin-2-one
CID 902529
1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one
CID 126572991

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one (CID 154827514) is 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one is O=C1COCc2cc(Br)ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one?
The InChIKey is BFXBHJHCCTXPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-14-6-7-15-13(8-14)10-20-11-16(19)18(15)9-12-4-2-1-3-5-12/h1-8H,9-11H2.
What are the key properties of 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one?
1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 154827514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).