5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one

C20H27N3O2 — CID 24995996

IUPAC5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1=O
InChIInChI=1S/C20H27N3O2/c1-22-20(24)15-18(16-21-22)17-7-9-19(10-8-17)25-14-6-13-23-11-4-2-3-5-12-23/h7-10,15-16H,2-6,11-14H2,1H3
InChIKeyFSIKVHPOLUUBDN-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.09
Rot. Bonds6

About 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one

5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one (PubChem CID 24995996) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one
PubChem CID24995996
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1=O
InChIInChI=1S/C20H27N3O2/c1-22-20(24)15-18(16-21-22)17-7-9-19(10-8-17)25-14-6-13-23-11-4-2-3-5-12-23/h7-10,15-16H,2-6,11-14H2,1H3
InChIKeyFSIKVHPOLUUBDN-UHFFFAOYSA-N
XLogP3.09
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one (CID 24995996) is 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one is Cn1ncc(-c2ccc(OCCCN3CCCCCC3)cc2)cc1=O.
What is the InChIKey of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one?
The InChIKey is FSIKVHPOLUUBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-22-20(24)15-18(16-21-22)17-7-9-19(10-8-17)25-14-6-13-23-11-4-2-3-5-12-23/h7-10,15-16H,2-6,11-14H2,1H3.
What are the key properties of 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one?
5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one has a molecular weight of 341.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 24995996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).