8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

C17H15BrClN3O — CID 11749707

IUPAC8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)Oc1ccc(Br)cc1C(N1CCNCC1)=N2
InChIInChI=1S/C17H15BrClN3O/c18-11-1-4-15-13(9-11)17(22-7-5-20-6-8-22)21-14-3-2-12(19)10-16(14)23-15/h1-4,9-10,20H,5-8H2
InChIKeyGTSRFTZQFVWJCF-UHFFFAOYSA-N
MW392.68 g/mol
LogP4.19
Rot. Bonds

About 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine

8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (PubChem CID 11749707) has the molecular formula C17H15BrClN3O and a molecular weight of 392.68 g/mol. Its IUPAC name is 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
PubChem CID11749707
Molecular FormulaC17H15BrClN3O
Molecular Weight392.68 g/mol
Exact Mass391.01
IUPAC Name8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
SMILESClc1ccc2c(c1)Oc1ccc(Br)cc1C(N1CCNCC1)=N2
InChIInChI=1S/C17H15BrClN3O/c18-11-1-4-15-13(9-11)17(22-7-5-20-6-8-22)21-14-3-2-12(19)10-16(14)23-15/h1-4,9-10,20H,5-8H2
InChIKeyGTSRFTZQFVWJCF-UHFFFAOYSA-N
XLogP4.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine (CID 11749707) is 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is Clc1ccc2c(c1)Oc1ccc(Br)cc1C(N1CCNCC1)=N2.
What is the InChIKey of 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
The InChIKey is GTSRFTZQFVWJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3O/c18-11-1-4-15-13(9-11)17(22-7-5-20-6-8-22)21-14-3-2-12(19)10-16(14)23-15/h1-4,9-10,20H,5-8H2.
What are the key properties of 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine?
8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine has a molecular weight of 392.68 g/mol, XLogP of 4.19, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 11749707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).