8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine

C12H9BrN2O — CID 20887746

IUPAC8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1cccnc1O2
InChIInChI=1S/C12H9BrN2O/c13-9-3-4-11-8(6-9)7-15-10-2-1-5-14-12(10)16-11/h1-6,15H,7H2
InChIKeyZDDWUOYBCBDOHM-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.56
Rot. Bonds

About 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine

8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine (PubChem CID 20887746) has the molecular formula C12H9BrN2O and a molecular weight of 277.12 g/mol. Its IUPAC name is 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine
PubChem CID20887746
Molecular FormulaC12H9BrN2O
Molecular Weight277.12 g/mol
Exact Mass275.99
IUPAC Name8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)CNc1cccnc1O2
InChIInChI=1S/C12H9BrN2O/c13-9-3-4-11-8(6-9)7-15-10-2-1-5-14-12(10)16-11/h1-6,15H,7H2
InChIKeyZDDWUOYBCBDOHM-UHFFFAOYSA-N
XLogP3.56
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine (CID 20887746) is 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine is Brc1ccc2c(c1)CNc1cccnc1O2.
What is the InChIKey of 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine?
The InChIKey is ZDDWUOYBCBDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O/c13-9-3-4-11-8(6-9)7-15-10-2-1-5-14-12(10)16-11/h1-6,15H,7H2.
What are the key properties of 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine?
8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine has a molecular weight of 277.12 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5,6-dihydropyrido[2,3-b][1,4]benzoxazepine is sourced from PubChem (CID 20887746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).