3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol

C17H17ClN4O — CID 130243534

IUPAC3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
SMILESOc1cc2c(cc1Cl)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17ClN4O/c18-12-9-14-15(10-16(12)23)20-13-4-2-1-3-11(13)17(21-14)22-7-5-19-6-8-22/h1-4,9-10,19-20,23H,5-8H2
InChIKeyQVAIEGQTBUWRMZ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.09
Rot. Bonds

About 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol

3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol (PubChem CID 130243534) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol.

Molecular Properties

Compound Name3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
PubChem CID130243534
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol
SMILESOc1cc2c(cc1Cl)N=C(N1CCNCC1)c1ccccc1N2
InChIInChI=1S/C17H17ClN4O/c18-12-9-14-15(10-16(12)23)20-13-4-2-1-3-11(13)17(21-14)22-7-5-19-6-8-22/h1-4,9-10,19-20,23H,5-8H2
InChIKeyQVAIEGQTBUWRMZ-UHFFFAOYSA-N
XLogP3.09
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
3-iodo-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135424454
1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 11426967
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-(4-methyl-4-sulfanylpiperazin-4-ium-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 137072171
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
3-methoxy-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine
CID 135686415
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
8-methyl-6-piperazin-1-yl-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepine
CID 135510926
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 91439010

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol?
The IUPAC name of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol (CID 130243534) is 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol.
What is the SMILES notation for 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol?
The canonical SMILES for 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol is Oc1cc2c(cc1Cl)N=C(N1CCNCC1)c1ccccc1N2.
What is the InChIKey of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol?
The InChIKey is QVAIEGQTBUWRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-12-9-14-15(10-16(12)23)20-13-4-2-1-3-11(13)17(21-14)22-7-5-19-6-8-22/h1-4,9-10,19-20,23H,5-8H2.
What are the key properties of 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol?
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol has a molecular weight of 328.80 g/mol, XLogP of 3.09, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepin-2-ol is sourced from PubChem (CID 130243534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).