5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one

C17H26N4O2 — CID 53202138

IUPAC5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)cc1=O
InChIInChI=1S/C17H26N4O2/c1-19-16(22)12-15(13-18-19)20-10-6-14(7-11-20)17(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3
InChIKeyFBBQRFAKVLFZJA-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.40
Rot. Bonds2

About 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one

5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 53202138) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID53202138
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)cc1=O
InChIInChI=1S/C17H26N4O2/c1-19-16(22)12-15(13-18-19)20-10-6-14(7-11-20)17(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3
InChIKeyFBBQRFAKVLFZJA-UHFFFAOYSA-N
XLogP1.40
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one (CID 53202138) is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC(C(=O)N3CCCCCC3)CC2)cc1=O.
What is the InChIKey of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is FBBQRFAKVLFZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-16(22)12-15(13-18-19)20-10-6-14(7-11-20)17(23)21-8-4-2-3-5-9-21/h12-14H,2-11H2,1H3.
What are the key properties of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one?
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 53202138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).