3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine

C17H17IN4 — CID 135424454

IUPAC3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESIc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17IN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKeyZBDWDWQTCGCPSS-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.33
Rot. Bonds

About 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine

3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135424454) has the molecular formula C17H17IN4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
PubChem CID135424454
Molecular FormulaC17H17IN4
Molecular Weight404.26 g/mol
Exact Mass404.05
IUPAC Name3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
SMILESIc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17IN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2
InChIKeyZBDWDWQTCGCPSS-UHFFFAOYSA-N
XLogP3.33
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Clozapine
CID 135398737
N-Desmethylclozapine
CID 135409468
Isoclozapine
CID 16104
11-(4-Methyl-1-piperazinyl)-5H-dibenzo(b,e)(1,4)diazepine
CID 16103
2,8-Difluoro-11-(4-Methylpiperazin-1-Yl)-5h-Dibenzo[b,E][1,4]diazepine
CID 137125256
1-phenyl-4-[[(5S)-2-phenyl-4,5-dihydro-1H-imidazol-5-yl]methyl]piperazine;hydrochloride
CID 10247719
1,4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,4-diazepane
CID 480186
(+)-(6S)-3,4,5,6-Tetrahydro-2-phenyl-6-((4-phenyl-1-piperazinyl)methyl)pyrimidine
CID 10359539
(R)-2-Phenyl-4-(4-phenyl-piperazin-1-ylmethyl)-1,4,5,6-tetrahydro-pyrimidine
CID 44381216
1,4-Bis[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]piperazine, dihydrochloride salt
CID 49796123
Clozapine hydrochloride
CID 135524906
1,4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]piperazine
CID 480184

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine (CID 135424454) is 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is Ic1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2.
What is the InChIKey of 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is ZBDWDWQTCGCPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2.
What are the key properties of 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine?
3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 404.26 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135424454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).