1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one

C12H18N2O — CID 168500126

IUPAC1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(C2CCCCNC2)C1
InChIInChI=1S/C12H18N2O/c1-2-10-7-12(15)14(9-10)11-5-3-4-6-13-8-11/h1,10-11,13H,3-9H2
InChIKeyRZOLKJBAVFUMNL-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.61
Rot. Bonds1

About 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one

1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168500126) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168500126
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(C2CCCCNC2)C1
InChIInChI=1S/C12H18N2O/c1-2-10-7-12(15)14(9-10)11-5-3-4-6-13-8-11/h1,10-11,13H,3-9H2
InChIKeyRZOLKJBAVFUMNL-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethynyl-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168500194
4-(bromomethyl)-1-[(3R)-piperidin-3-yl]pyrrolidin-2-one
CID 168503518
1-(azepan-3-yl)-4-(azidomethyl)pyrrolidin-2-one
CID 168655718
S-(5-oxo-1-piperidin-3-ylpyrrolidin-3-yl) ethanethioate
CID 168704521
5-methyl-1-[(3R)-piperidin-3-yl]piperidin-2-one
CID 166162657
4-ethynyl-1-(1-propylpiperidin-4-yl)pyrrolidin-2-one
CID 168500448
1-(2,2-dimethyl-1,3-dioxan-5-yl)-4-ethynylpyrrolidin-2-one
CID 168500321
4-ethynyl-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidin-2-one
CID 168500161
(3S)-1-cyclopropyl-5-oxopyrrolidine-3-carbonitrile
CID 42259961
1-pyrrolidin-3-ylpiperidin-2-one
CID 62329305
1-cyclopropyl-3-piperidin-3-ylimidazolidin-2-one;hydrochloride
CID 118115296
1-(cyclopropylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501550

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one (CID 168500126) is 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(C2CCCCNC2)C1.
What is the InChIKey of 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is RZOLKJBAVFUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-2-10-7-12(15)14(9-10)11-5-3-4-6-13-8-11/h1,10-11,13H,3-9H2.
What are the key properties of 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one?
1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168500126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).