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

C16H13BrN2O — CID 118728328

IUPAC11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESCc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIInChI=1S/C16H13BrN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3
InChIKeyJGKQCAXGHCWBFD-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.17
Rot. Bonds

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

11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (PubChem CID 118728328) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
PubChem CID118728328
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine
SMILESCc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2
InChIInChI=1S/C16H13BrN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3
InChIKeyJGKQCAXGHCWBFD-UHFFFAOYSA-N
XLogP4.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine (CID 118728328) is 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is Cc1ccc2c(c1)-c1nc3cc(Br)ccc3n1CCO2.
What is the InChIKey of 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
The InChIKey is JGKQCAXGHCWBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-10-2-5-15-12(8-10)16-18-13-9-11(17)3-4-14(13)19(16)6-7-20-15/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine?
11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine has a molecular weight of 329.20 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-2-methyl-6,7-dihydrobenzimidazolo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 118728328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).