2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

C15H10Br2N2O — CID 118728330

IUPAC2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIInChI=1S/C15H10Br2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
InChIKeyJROBXYMZRKYBQT-UHFFFAOYSA-N
MW394.07 g/mol
LogP4.62
Rot. Bonds

About 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine

2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (PubChem CID 118728330) has the molecular formula C15H10Br2N2O and a molecular weight of 394.07 g/mol. Its IUPAC name is 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
PubChem CID118728330
Molecular FormulaC15H10Br2N2O
Molecular Weight394.07 g/mol
Exact Mass391.92
IUPAC Name2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIInChI=1S/C15H10Br2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2
InChIKeyJROBXYMZRKYBQT-UHFFFAOYSA-N
XLogP4.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.07
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (CID 118728330) is 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is Brc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2.
What is the InChIKey of 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The InChIKey is JROBXYMZRKYBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2N2O/c16-9-2-4-14-11(7-9)15-18-12-8-10(17)1-3-13(12)19(15)5-6-20-14/h1-4,7-8H,5-6H2.
What are the key properties of 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine has a molecular weight of 394.07 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dibromo-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 118728330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).