2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one

C18H21N3O2 — CID 121146184

IUPAC2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H21N3O2/c22-17-10-6-11-19-21(17)14-18(23)20-12-5-4-9-16(13-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,16H,4-5,9,12-14H2
InChIKeyZANIJRSCFIKUHG-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.04
Rot. Bonds3

About 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one

2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one (PubChem CID 121146184) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one
PubChem CID121146184
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C18H21N3O2/c22-17-10-6-11-19-21(17)14-18(23)20-12-5-4-9-16(13-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,16H,4-5,9,12-14H2
InChIKeyZANIJRSCFIKUHG-UHFFFAOYSA-N
XLogP2.04
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(6-oxopyridazin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 55126730
2-(2-cyclopentyl-2-oxoethyl)pyridazin-3-one
CID 104751389
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 97280225
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
5,6-dimethyl-3-[2-oxo-2-[(3S)-3-phenylazepan-1-yl]ethyl]pyrimidin-4-one
CID 129354905
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 126851060
2-[2-oxo-2-[(3S)-3-pyridin-4-yloxypyrrolidin-1-yl]ethyl]pyridazin-3-one
CID 124892826
2-[2-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 124760925
3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72840586
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one (CID 121146184) is 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one is O=C(Cn1ncccc1=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one?
The InChIKey is ZANIJRSCFIKUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17-10-6-11-19-21(17)14-18(23)20-12-5-4-9-16(13-20)15-7-2-1-3-8-15/h1-3,6-8,10-11,16H,4-5,9,12-14H2.
What are the key properties of 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one?
2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one has a molecular weight of 311.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one is sourced from PubChem (CID 121146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).