(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C25H24BrNO2 — CID 90877661

IUPAC(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(Br)cc2C)CCO3)cc1C
InChIInChI=1S/C25H24BrNO2/c1-16-4-5-19(12-17(16)2)20-6-9-24-21(14-20)15-27(10-11-29-24)25(28)23-8-7-22(26)13-18(23)3/h4-9,12-14H,10-11,15H2,1-3H3
InChIKeyQOVPBNKDVCJSKJ-UHFFFAOYSA-N
MW450.38 g/mol
LogP6.08
Rot. Bonds2

About (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 90877661) has the molecular formula C25H24BrNO2 and a molecular weight of 450.38 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID90877661
Molecular FormulaC25H24BrNO2
Molecular Weight450.38 g/mol
Exact Mass449.10
IUPAC Name(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(Br)cc2C)CCO3)cc1C
InChIInChI=1S/C25H24BrNO2/c1-16-4-5-19(12-17(16)2)20-6-9-24-21(14-20)15-27(10-11-29-24)25(28)23-8-7-22(26)13-18(23)3/h4-9,12-14H,10-11,15H2,1-3H3
InChIKeyQOVPBNKDVCJSKJ-UHFFFAOYSA-N
XLogP6.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(amino-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91189823
[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
CID 91079886
(4-bromophenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 59605152
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-3-methylphenyl]-2,2,2-trifluoroethanone
CID 46940881
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
3-methyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89005073
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[4-methyl-3-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 91370578
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806
(2-bromo-3-fluoro-4-methylsulfonylphenyl)-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46940795

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 90877661) is (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is Cc1ccc(-c2ccc3c(c2)CN(C(=O)c2ccc(Br)cc2C)CCO3)cc1C.
What is the InChIKey of (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is QOVPBNKDVCJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO2/c1-16-4-5-19(12-17(16)2)20-6-9-24-21(14-20)15-27(10-11-29-24)25(28)23-8-7-22(26)13-18(23)3/h4-9,12-14H,10-11,15H2,1-3H3.
What are the key properties of (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 450.38 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 90877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).