8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine

C19H20BrN3O — CID 143306427

IUPAC8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2
InChIKeyRBLLLDDHTHFXAY-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.32
Rot. Bonds

About 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine

8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 143306427) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID143306427
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2
InChIKeyRBLLLDDHTHFXAY-UHFFFAOYSA-N
XLogP4.32
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine (CID 143306427) is 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine is Brc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2.
What is the InChIKey of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is RBLLLDDHTHFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2.
What are the key properties of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 386.29 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 143306427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).