3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one

C18H21N3O2 — CID 8869762

IUPAC3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-14-13-16(22)17(18(23)20-11-7-2-3-8-12-20)19-21(14)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyBXUPAYXUMPNXNZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.56
Rot. Bonds2

About 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one

3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one (PubChem CID 8869762) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
PubChem CID8869762
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccccc1
InChIInChI=1S/C18H21N3O2/c1-14-13-16(22)17(18(23)20-11-7-2-3-8-12-20)19-21(14)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3
InChIKeyBXUPAYXUMPNXNZ-UHFFFAOYSA-N
XLogP2.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one (CID 8869762) is 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCCCCC2)nn1-c1ccccc1.
What is the InChIKey of 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one?
The InChIKey is BXUPAYXUMPNXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-13-16(22)17(18(23)20-11-7-2-3-8-12-20)19-21(14)15-9-5-4-6-10-15/h4-6,9-10,13H,2-3,7-8,11-12H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one?
3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one has a molecular weight of 311.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-6-methyl-1-phenylpyridazin-4-one is sourced from PubChem (CID 8869762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).