6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one

C18H21N3O3 — CID 1485262

IUPAC6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one
SMILESO=C(COc1ccc(=O)n(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C18H21N3O3/c22-17-11-10-16(19-21(17)15-8-4-3-5-9-15)24-14-18(23)20-12-6-1-2-7-13-20/h3-5,8-11H,1-2,6-7,12-14H2
InChIKeyMDWLFJDTWCIKHH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.01
Rot. Bonds4

About 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one

6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one (PubChem CID 1485262) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one
PubChem CID1485262
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one
SMILESO=C(COc1ccc(=O)n(-c2ccccc2)n1)N1CCCCCC1
InChIInChI=1S/C18H21N3O3/c22-17-11-10-16(19-21(17)15-8-4-3-5-9-15)24-14-18(23)20-12-6-1-2-7-13-20/h3-5,8-11H,1-2,6-7,12-14H2
InChIKeyMDWLFJDTWCIKHH-UHFFFAOYSA-N
XLogP2.01
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one?
The IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one (CID 1485262) is 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one.
What is the SMILES notation for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one?
The canonical SMILES for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one is O=C(COc1ccc(=O)n(-c2ccccc2)n1)N1CCCCCC1.
What is the InChIKey of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one?
The InChIKey is MDWLFJDTWCIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-17-11-10-16(19-21(17)15-8-4-3-5-9-15)24-14-18(23)20-12-6-1-2-7-13-20/h3-5,8-11H,1-2,6-7,12-14H2.
What are the key properties of 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one?
6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one has a molecular weight of 327.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)-2-oxoethoxy]-2-phenylpyridazin-3-one is sourced from PubChem (CID 1485262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).