9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine

C17H18ClN5 — CID 15654855

IUPAC9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cccnc3Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C17H18ClN5/c1-22-7-9-23(10-8-22)17-13-5-4-12(18)11-15(13)20-16-14(21-17)3-2-6-19-16/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyJAKNPEMEUIBACX-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.12
Rot. Bonds

About 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine

9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine (PubChem CID 15654855) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine.

Molecular Properties

Compound Name9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine
PubChem CID15654855
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine
SMILESCN1CCN(C2=Nc3cccnc3Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C17H18ClN5/c1-22-7-9-23(10-8-22)17-13-5-4-12(18)11-15(13)20-16-14(21-17)3-2-6-19-16/h2-6,11H,7-10H2,1H3,(H,19,20)
InChIKeyJAKNPEMEUIBACX-UHFFFAOYSA-N
XLogP3.12
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine?
The IUPAC name of 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine (CID 15654855) is 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine.
What is the SMILES notation for 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine?
The canonical SMILES for 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine is CN1CCN(C2=Nc3cccnc3Nc3cc(Cl)ccc32)CC1.
What is the InChIKey of 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine?
The InChIKey is JAKNPEMEUIBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c1-22-7-9-23(10-8-22)17-13-5-4-12(18)11-15(13)20-16-14(21-17)3-2-6-19-16/h2-6,11H,7-10H2,1H3,(H,19,20).
What are the key properties of 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine?
9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine has a molecular weight of 327.82 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-(4-methylpiperazin-1-yl)-11H-pyrido[2,3-b][1,4]benzodiazepine is sourced from PubChem (CID 15654855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).