6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine

C12H15Br2NO2 — CID 113422628

IUPAC6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCOc1cc(Br)c2c(c1Br)NCCC(C)(C)O2
InChIInChI=1S/C12H15Br2NO2/c1-12(2)4-5-15-10-9(14)8(16-3)6-7(13)11(10)17-12/h6,15H,4-5H2,1-3H3
InChIKeyMGSMLSDYNKCFMD-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.19
Rot. Bonds1

About 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine

6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine (PubChem CID 113422628) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine.

Molecular Properties

Compound Name6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
PubChem CID113422628
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Name6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
SMILESCOc1cc(Br)c2c(c1Br)NCCC(C)(C)O2
InChIInChI=1S/C12H15Br2NO2/c1-12(2)4-5-15-10-9(14)8(16-3)6-7(13)11(10)17-12/h6,15H,4-5H2,1-3H3
InChIKeyMGSMLSDYNKCFMD-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6,9-dichloro-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 104523654
5-bromo-8-methoxy-2,2-dimethyl-3,4-dihydrochromene
CID 171049136
7-bromo-2,2,9-trimethyl-4,5-dihydro-3H-1,5-benzoxazepine
CID 104523687
7,8-dimethoxy-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 83002503
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydroquinoline
CID 119053876
7-bromo-4,4,8-trimethyl-2,3-dihydro-1H-quinoline
CID 130489570
8-bromo-6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 23238946
6,6-dimethyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][1,5]benzoxazepine
CID 104523658
8-bromo-6-chloro-2,2-dimethyl-3,4-dihydrochromene
CID 171787900
5,8-dibromo-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 79416481
1,3,4-tribromo-2-chloro-5-methoxybenzene
CID 169336784
1-(2-bromo-4,5-dimethoxyphenyl)cyclopropan-1-ol
CID 117435002

Frequently Asked Questions

What is the IUPAC name of 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The IUPAC name of 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine (CID 113422628) is 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine.
What is the SMILES notation for 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The canonical SMILES for 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine is COc1cc(Br)c2c(c1Br)NCCC(C)(C)O2.
What is the InChIKey of 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
The InChIKey is MGSMLSDYNKCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-12(2)4-5-15-10-9(14)8(16-3)6-7(13)11(10)17-12/h6,15H,4-5H2,1-3H3.
What are the key properties of 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine?
6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine has a molecular weight of 365.07 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dibromo-7-methoxy-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepine is sourced from PubChem (CID 113422628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).