8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine

C17H18BrClN4 — CID 70890801

IUPAC8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)C1C=C(Br)C=CC1N2
InChIInChI=1S/C17H18BrClN4/c18-11-1-3-14-13(9-11)17(23-7-5-20-6-8-23)22-16-10-12(19)2-4-15(16)21-14/h1-4,9-10,13-14,20-21H,5-8H2
InChIKeySGMBZGJUHSHNGB-UHFFFAOYSA-N
MW393.72 g/mol
LogP3.53
Rot. Bonds

About 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine

8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine (PubChem CID 70890801) has the molecular formula C17H18BrClN4 and a molecular weight of 393.72 g/mol. Its IUPAC name is 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
PubChem CID70890801
Molecular FormulaC17H18BrClN4
Molecular Weight393.72 g/mol
Exact Mass392.04
IUPAC Name8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)C1C=C(Br)C=CC1N2
InChIInChI=1S/C17H18BrClN4/c18-11-1-3-14-13(9-11)17(23-7-5-20-6-8-23)22-16-10-12(19)2-4-15(16)21-14/h1-4,9-10,13-14,20-21H,5-8H2
InChIKeySGMBZGJUHSHNGB-UHFFFAOYSA-N
XLogP3.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.72
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The IUPAC name of 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine (CID 70890801) is 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine is Clc1ccc2c(c1)N=C(N1CCNCC1)C1C=C(Br)C=CC1N2.
What is the InChIKey of 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
The InChIKey is SGMBZGJUHSHNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4/c18-11-1-3-14-13(9-11)17(23-7-5-20-6-8-23)22-16-10-12(19)2-4-15(16)21-14/h1-4,9-10,13-14,20-21H,5-8H2.
What are the key properties of 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine?
8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine has a molecular weight of 393.72 g/mol, XLogP of 3.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-chloro-6-piperazin-1-yl-10a,11-dihydro-6aH-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 70890801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).