10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C14H11BrN4O — CID 58204942

IUPAC10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)-c1nc(-c3ncc[nH]3)cn1CCO2
InChIInChI=1S/C14H11BrN4O/c15-9-1-2-12-10(7-9)14-18-11(13-16-3-4-17-13)8-19(14)5-6-20-12/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyBSIJURQZDGNPAW-UHFFFAOYSA-N
MW331.17 g/mol
LogP3.10
Rot. Bonds1

About 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 58204942) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID58204942
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)-c1nc(-c3ncc[nH]3)cn1CCO2
InChIInChI=1S/C14H11BrN4O/c15-9-1-2-12-10(7-9)14-18-11(13-16-3-4-17-13)8-19(14)5-6-20-12/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyBSIJURQZDGNPAW-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 58204942) is 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Brc1ccc2c(c1)-c1nc(-c3ncc[nH]3)cn1CCO2.
What is the InChIKey of 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is BSIJURQZDGNPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O/c15-9-1-2-12-10(7-9)14-18-11(13-16-3-4-17-13)8-19(14)5-6-20-12/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 331.17 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2-(1H-imidazol-2-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 58204942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).