3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine

C19H20ClN3 — CID 135401969

IUPAC3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3/c1-23-10-8-13(9-11-23)19-15-4-2-3-5-16(15)21-17-7-6-14(20)12-18(17)22-19/h2-7,12-13,21H,8-11H2,1H3
InChIKeyGOUNPFJZDDHMQO-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.86
Rot. Bonds1

About 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine

3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine (PubChem CID 135401969) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine
PubChem CID135401969
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine
SMILESCN1CCC(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C19H20ClN3/c1-23-10-8-13(9-11-23)19-15-4-2-3-5-16(15)21-17-7-6-14(20)12-18(17)22-19/h2-7,12-13,21H,8-11H2,1H3
InChIKeyGOUNPFJZDDHMQO-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The IUPAC name of 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine (CID 135401969) is 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine.
What is the SMILES notation for 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The canonical SMILES for 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine is CN1CCC(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
The InChIKey is GOUNPFJZDDHMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c1-23-10-8-13(9-11-23)19-15-4-2-3-5-16(15)21-17-7-6-14(20)12-18(17)22-19/h2-7,12-13,21H,8-11H2,1H3.
What are the key properties of 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine?
3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine has a molecular weight of 325.84 g/mol, XLogP of 4.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(1-methylpiperidin-4-yl)-11H-benzo[b][1,4]benzodiazepine is sourced from PubChem (CID 135401969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).