6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol

C17H18N4O — CID 135508764

IUPAC6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
SMILESOc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H18N4O/c22-12-5-6-15-16(11-12)20-17(21-9-7-18-8-10-21)13-3-1-2-4-14(13)19-15/h1-6,11,18-19,22H,7-10H2
InChIKeySDLNSKFYCGPTMW-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.43
Rot. Bonds

About 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol

6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol (PubChem CID 135508764) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol.

Molecular Properties

Compound Name6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
PubChem CID135508764
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol
SMILESOc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H18N4O/c22-12-5-6-15-16(11-12)20-17(21-9-7-18-8-10-21)13-3-1-2-4-14(13)19-15/h1-6,11,18-19,22H,7-10H2
InChIKeySDLNSKFYCGPTMW-UHFFFAOYSA-N
XLogP2.43
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol?
The IUPAC name of 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol (CID 135508764) is 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol.
What is the SMILES notation for 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol?
The canonical SMILES for 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol is Oc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2.
What is the InChIKey of 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol?
The InChIKey is SDLNSKFYCGPTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c22-12-5-6-15-16(11-12)20-17(21-9-7-18-8-10-21)13-3-1-2-4-14(13)19-15/h1-6,11,18-19,22H,7-10H2.
What are the key properties of 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol?
6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol has a molecular weight of 294.36 g/mol, XLogP of 2.43, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-3-ol is sourced from PubChem (CID 135508764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).