UH-AH 37   Click here for help

GtoPdb Ligand ID: 8583

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 58.1
Molecular weight 383.14
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1c(Cl)ccc2
Isomeric SMILES CN1CCC(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1c(Cl)ccc2
InChI InChI=1S/C21H22ClN3O2/c1-24-11-9-14(10-12-24)13-19(26)25-18-8-3-2-5-15(18)21(27)23-17-7-4-6-16(22)20(17)25/h2-8,14H,9-13H2,1H3,(H,23,27)
InChI Key UFJWXHOFKIGIAF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-chloro-11-[2-(1-methylpiperidin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
Database Links Click here for help
GtoPdb PubChem SID 252166784
PubChem CID 129140
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