8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine

C19H20ClN3 — CID 21414391

IUPAC8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine
SMILESCN1c2ccccc2N=C(C2CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C19H20ClN3/c1-23-17-7-6-14(20)12-15(17)19(13-8-10-21-11-9-13)22-16-4-2-3-5-18(16)23/h2-7,12-13,21H,8-11H2,1H3
InChIKeyZCVFJBSRUWEWRB-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.54
Rot. Bonds1

About 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine

8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine (PubChem CID 21414391) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine
PubChem CID21414391
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine
SMILESCN1c2ccccc2N=C(C2CCNCC2)c2cc(Cl)ccc21
InChIInChI=1S/C19H20ClN3/c1-23-17-7-6-14(20)12-15(17)19(13-8-10-21-11-9-13)22-16-4-2-3-5-18(16)23/h2-7,12-13,21H,8-11H2,1H3
InChIKeyZCVFJBSRUWEWRB-UHFFFAOYSA-N
XLogP4.54
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine?
The IUPAC name of 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine (CID 21414391) is 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine is CN1c2ccccc2N=C(C2CCNCC2)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine?
The InChIKey is ZCVFJBSRUWEWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c1-23-17-7-6-14(20)12-15(17)19(13-8-10-21-11-9-13)22-16-4-2-3-5-18(16)23/h2-7,12-13,21H,8-11H2,1H3.
What are the key properties of 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine?
8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine has a molecular weight of 325.84 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-methyl-6-piperidin-4-ylbenzo[b][1,4]benzodiazepine is sourced from PubChem (CID 21414391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).