4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one

C18H23ClN4O2 — CID 154748550

IUPAC4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCOc3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C18H23ClN4O2/c1-21-8-5-9-22(11-10-21)16-14-20-23(18(24)17(16)19)12-13-25-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyAMXIWTXUYLEJBW-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.12
Rot. Bonds5

About 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one

4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one (PubChem CID 154748550) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one
PubChem CID154748550
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one
SMILESCN1CCCN(c2cnn(CCOc3ccccc3)c(=O)c2Cl)CC1
InChIInChI=1S/C18H23ClN4O2/c1-21-8-5-9-22(11-10-21)16-14-20-23(18(24)17(16)19)12-13-25-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3
InChIKeyAMXIWTXUYLEJBW-UHFFFAOYSA-N
XLogP2.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one (CID 154748550) is 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one is CN1CCCN(c2cnn(CCOc3ccccc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one?
The InChIKey is AMXIWTXUYLEJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-21-8-5-9-22(11-10-21)16-14-20-23(18(24)17(16)19)12-13-25-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3.
What are the key properties of 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one?
4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one has a molecular weight of 362.86 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-methyl-1,4-diazepan-1-yl)-2-(2-phenoxyethyl)pyridazin-3-one is sourced from PubChem (CID 154748550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).