11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine

C18H18ClN3 — CID 91061130

IUPAC11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine
SMILESClN1c2ccccc2C=C(N2CCNCC2)c2ccccc21
InChIInChI=1S/C18H18ClN3/c19-22-16-7-3-1-5-14(16)13-18(21-11-9-20-10-12-21)15-6-2-4-8-17(15)22/h1-8,13,20H,9-12H2
InChIKeyCVRTVXKWNGYMTK-UHFFFAOYSA-N
MW311.82 g/mol
LogP3.70
Rot. Bonds1

About 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine

11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine (PubChem CID 91061130) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine
PubChem CID91061130
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine
SMILESClN1c2ccccc2C=C(N2CCNCC2)c2ccccc21
InChIInChI=1S/C18H18ClN3/c19-22-16-7-3-1-5-14(16)13-18(21-11-9-20-10-12-21)15-6-2-4-8-17(15)22/h1-8,13,20H,9-12H2
InChIKeyCVRTVXKWNGYMTK-UHFFFAOYSA-N
XLogP3.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine?
The IUPAC name of 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine (CID 91061130) is 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine.
What is the SMILES notation for 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine?
The canonical SMILES for 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine is ClN1c2ccccc2C=C(N2CCNCC2)c2ccccc21.
What is the InChIKey of 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine?
The InChIKey is CVRTVXKWNGYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-22-16-7-3-1-5-14(16)13-18(21-11-9-20-10-12-21)15-6-2-4-8-17(15)22/h1-8,13,20H,9-12H2.
What are the key properties of 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine?
11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine has a molecular weight of 311.82 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-5-piperazin-1-ylbenzo[b][1]benzazepine is sourced from PubChem (CID 91061130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).