2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one

C22H28N4O2 — CID 97280225

IUPAC2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=C(Cn1ncc(N2CCCC2)cc1=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-21-15-20(24-11-4-5-12-24)16-23-26(21)17-22(28)25-13-6-9-19(10-14-25)18-7-2-1-3-8-18/h1-3,7-8,15-16,19H,4-6,9-14,17H2/t19-/m0/s1
InChIKeyUKAKDKZEBSTWGK-IBGZPJMESA-N
MW380.49 g/mol
LogP2.64
Rot. Bonds4

About 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 97280225) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID97280225
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=C(Cn1ncc(N2CCCC2)cc1=O)N1CCC[C@H](c2ccccc2)CC1
InChIInChI=1S/C22H28N4O2/c27-21-15-20(24-11-4-5-12-24)16-23-26(21)17-22(28)25-13-6-9-19(10-14-25)18-7-2-1-3-8-18/h1-3,7-8,15-16,19H,4-6,9-14,17H2/t19-/m0/s1
InChIKeyUKAKDKZEBSTWGK-IBGZPJMESA-N
XLogP2.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72892602
2-[2-oxo-2-(3-phenylazepan-1-yl)ethyl]pyridazin-3-one
CID 121146184
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
5-(azetidin-1-yl)-2-[1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 128974471
5-(azetidin-1-yl)-2-[(3S)-1-(2-indazol-1-ylacetyl)piperidin-3-yl]pyridazin-3-one
CID 129325110
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]isoquinolin-1-one
CID 97269389
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
1-[2-(6-oxopyridazin-1-yl)acetyl]piperidine-4-carboxylic acid
CID 55126730
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(4S)-4-phenylazepan-1-yl]ethanone
CID 95174940
2-(cyclopropylmethyl)-5-[3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]pyridazin-3-one
CID 91917556

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 97280225) is 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one is O=C(Cn1ncc(N2CCCC2)cc1=O)N1CCC[C@H](c2ccccc2)CC1.
What is the InChIKey of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is UKAKDKZEBSTWGK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21-15-20(24-11-4-5-12-24)16-23-26(21)17-22(28)25-13-6-9-19(10-14-25)18-7-2-1-3-8-18/h1-3,7-8,15-16,19H,4-6,9-14,17H2/t19-/m0/s1.
What are the key properties of 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 380.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(4S)-4-phenylazepan-1-yl]ethyl]-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 97280225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).