7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one

C18H18BrNO4 — CID 53152601

IUPAC7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(OC)c(CN2Cc3cc(Br)ccc3OCC2=O)c1
InChIInChI=1S/C18H18BrNO4/c1-22-15-4-6-16(23-2)13(8-15)10-20-9-12-7-14(19)3-5-17(12)24-11-18(20)21/h3-8H,9-11H2,1-2H3
InChIKeyAZDDDBQUHJTXJP-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.39
Rot. Bonds4

About 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one

7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 53152601) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
PubChem CID53152601
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCOc1ccc(OC)c(CN2Cc3cc(Br)ccc3OCC2=O)c1
InChIInChI=1S/C18H18BrNO4/c1-22-15-4-6-16(23-2)13(8-15)10-20-9-12-7-14(19)3-5-17(12)24-11-18(20)21/h3-8H,9-11H2,1-2H3
InChIKeyAZDDDBQUHJTXJP-UHFFFAOYSA-N
XLogP3.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[4-[(2,4-dimethoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamoyl]phenyl] acetate
CID 42804254
7-bromo-4-(cyclopropylmethyl)-5H-1,4-benzoxazepin-3-one
CID 71793840
7-bromo-4-cyclopentyl-5H-1,4-benzoxazepin-3-one
CID 53152591
(6R)-6-(4-bromophenyl)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-3-one
CID 67352581
7-bromo-4-propan-2-yl-5H-1,4-benzoxazepin-3-one
CID 53335545
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
(2S)-4-[(2,5-dimethoxyphenyl)methyl]-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42499320
1-[(2,5-dimethoxyphenyl)methyl]-4-ethenylpyrrolidin-2-one
CID 168684467
1-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069421
4-(3-iodo-2-methylpropyl)-6-methoxy-1,4-benzoxazin-3-one
CID 68912042

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one (CID 53152601) is 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one is COc1ccc(OC)c(CN2Cc3cc(Br)ccc3OCC2=O)c1.
What is the InChIKey of 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is AZDDDBQUHJTXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-22-15-4-6-16(23-2)13(8-15)10-20-9-12-7-14(19)3-5-17(12)24-11-18(20)21/h3-8H,9-11H2,1-2H3.
What are the key properties of 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 392.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(2,5-dimethoxyphenyl)methyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).