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

C22H27ClN4O2 — CID 9206668

IUPAC5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(C1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCCCC1
InChIInChI=1S/C22H27ClN4O2/c23-20-19(16-24-27(22(20)29)18-8-4-3-5-9-18)25-14-10-17(11-15-25)21(28)26-12-6-1-2-7-13-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyQRKVVJSELJMSAM-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.50
Rot. Bonds3

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

5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one (PubChem CID 9206668) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
PubChem CID9206668
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
SMILESO=C(C1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCCCC1
InChIInChI=1S/C22H27ClN4O2/c23-20-19(16-24-27(22(20)29)18-8-4-3-5-9-18)25-14-10-17(11-15-25)21(28)26-12-6-1-2-7-13-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2
InChIKeyQRKVVJSELJMSAM-UHFFFAOYSA-N
XLogP3.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[4-(azepane-1-carbonyl)piperidin-1-yl]-5-chloro-6-oxopyridazin-1-yl]benzoate
CID 36584453
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
4-chloro-2-phenyl-5-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 119270199
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4-chloro-5-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-phenylpyridazin-3-one
CID 46529673
1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356433
4-chloro-2-phenyl-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
CID 133306124
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-ium-1-yl]acetamide
CID 9445658
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26690054
4-chloro-2-(4-nitrophenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 133283365

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one (CID 9206668) is 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one is O=C(C1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1)N1CCCCCC1.
What is the InChIKey of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is QRKVVJSELJMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c23-20-19(16-24-27(22(20)29)18-8-4-3-5-9-18)25-14-10-17(11-15-25)21(28)26-12-6-1-2-7-13-26/h3-5,8-9,16-17H,1-2,6-7,10-15H2.
What are the key properties of 5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one?
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 414.94 g/mol, XLogP of 3.50, 3 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]-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 9206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).