1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

C17H14BrN3O2 — CID 58940664

IUPAC1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1ccc2c(c1)COCc1nnc(-c3ccc(Br)cc3)n1-2
InChIInChI=1S/C17H14BrN3O2/c1-22-14-6-7-15-12(8-14)9-23-10-16-19-20-17(21(15)16)11-2-4-13(18)5-3-11/h2-8H,9-10H2,1H3
InChIKeyOPBUBXQHEZQCME-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.74
Rot. Bonds2

About 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (PubChem CID 58940664) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
PubChem CID58940664
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
SMILESCOc1ccc2c(c1)COCc1nnc(-c3ccc(Br)cc3)n1-2
InChIInChI=1S/C17H14BrN3O2/c1-22-14-6-7-15-12(8-14)9-23-10-16-19-20-17(21(15)16)11-2-4-13(18)5-3-11/h2-8H,9-10H2,1H3
InChIKeyOPBUBXQHEZQCME-UHFFFAOYSA-N
XLogP3.74
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine with MolForge

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Related Compounds

3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
CID 143152154
2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257155
2-bromo-1-(4-methoxyphenyl)-7-methylsulfonyl-4,5-dihydroimidazo[1,2-a]quinoline
CID 139885177
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazole
CID 59799916
6-(4-bromophenyl)-8-methoxy-2,3-dimethyl-11H-imidazo[1,2-c][2,3]benzodiazepine
CID 18183223
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 51057075
2-(4-bromophenyl)-4-methoxybenzenecarboximidamide
CID 69436393
9-methoxy-2-methyl-5,7-dihydro-[2]benzoxepino[5,4-c]pyridin-3-one
CID 140917431
1-(4-bromophenyl)-2,4-dimethoxybenzene
CID 83666366
1-(4-bromophenyl)-2-(4-methoxyphenyl)benzimidazole
CID 134817006
1-(4-bromophenyl)-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51057164

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The IUPAC name of 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine (CID 58940664) is 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine.
What is the SMILES notation for 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The canonical SMILES for 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is COc1ccc2c(c1)COCc1nnc(-c3ccc(Br)cc3)n1-2.
What is the InChIKey of 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
The InChIKey is OPBUBXQHEZQCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-22-14-6-7-15-12(8-14)9-23-10-16-19-20-17(21(15)16)11-2-4-13(18)5-3-11/h2-8H,9-10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine?
1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine has a molecular weight of 372.22 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-8-methoxy-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine is sourced from PubChem (CID 58940664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).