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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
CID 143306427
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 161347412
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 67175832
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol
CID 46781819
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine
CID 82363804
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474881
6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
CID 169243601

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).