4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline

C13H10ClN3 — CID 141402166

IUPAC4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline
SMILESCC1=CC(Cl)=NC2=Nc3ccccc3CC2=N1
InChIInChI=1S/C13H10ClN3/c1-8-6-12(14)17-13-11(15-8)7-9-4-2-3-5-10(9)16-13/h2-6H,7H2,1H3
InChIKeyOMOLSRYYJJSQTG-UHFFFAOYSA-N
MW243.70 g/mol
LogP3.27
Rot. Bonds

About 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline

4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline (PubChem CID 141402166) has the molecular formula C13H10ClN3 and a molecular weight of 243.70 g/mol. Its IUPAC name is 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline.

Molecular Properties

Compound Name4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline
PubChem CID141402166
Molecular FormulaC13H10ClN3
Molecular Weight243.70 g/mol
Exact Mass243.06
IUPAC Name4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline
SMILESCC1=CC(Cl)=NC2=Nc3ccccc3CC2=N1
InChIInChI=1S/C13H10ClN3/c1-8-6-12(14)17-13-11(15-8)7-9-4-2-3-5-10(9)16-13/h2-6H,7H2,1H3
InChIKeyOMOLSRYYJJSQTG-UHFFFAOYSA-N
XLogP3.27
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline?
The IUPAC name of 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline (CID 141402166) is 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline.
What is the SMILES notation for 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline?
The canonical SMILES for 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline is CC1=CC(Cl)=NC2=Nc3ccccc3CC2=N1.
What is the InChIKey of 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline?
The InChIKey is OMOLSRYYJJSQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3/c1-8-6-12(14)17-13-11(15-8)7-9-4-2-3-5-10(9)16-13/h2-6H,7H2,1H3.
What are the key properties of 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline?
4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline has a molecular weight of 243.70 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-11H-[1,4]diazepino[2,3-b]quinoline is sourced from PubChem (CID 141402166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).