5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one

C20H21Cl2N3O — CID 71883492

IUPAC5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CC3CC4CC(C3)CC2C4)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2N3O/c21-15-1-3-16(4-2-15)25-20(26)19(22)18(10-23-25)24-11-14-6-12-5-13(7-14)9-17(24)8-12/h1-4,10,12-14,17H,5-9,11H2
InChIKeyHYAPQVAYQBOJNQ-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.55
Rot. Bonds2

About 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one

5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one (PubChem CID 71883492) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
PubChem CID71883492
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one
SMILESO=c1c(Cl)c(N2CC3CC4CC(C3)CC2C4)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2N3O/c21-15-1-3-16(4-2-15)25-20(26)19(22)18(10-23-25)24-11-14-6-12-5-13(7-14)9-17(24)8-12/h1-4,10,12-14,17H,5-9,11H2
InChIKeyHYAPQVAYQBOJNQ-UHFFFAOYSA-N
XLogP4.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one?
The IUPAC name of 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one (CID 71883492) is 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one?
The canonical SMILES for 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one is O=c1c(Cl)c(N2CC3CC4CC(C3)CC2C4)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one?
The InChIKey is HYAPQVAYQBOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c21-15-1-3-16(4-2-15)25-20(26)19(22)18(10-23-25)24-11-14-6-12-5-13(7-14)9-17(24)8-12/h1-4,10,12-14,17H,5-9,11H2.
What are the key properties of 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one?
5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one has a molecular weight of 390.31 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-4-chloro-2-(4-chlorophenyl)pyridazin-3-one is sourced from PubChem (CID 71883492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).