5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C18H23N3O3 — CID 110808253

IUPAC5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)N1
InChIInChI=1S/C18H23N3O3/c22-16-8-7-15(19-16)18(24)21-10-4-9-20(11-12-21)17(23)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,22)
InChIKeyNWZKYGHLWIPTNT-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.57
Rot. Bonds3

About 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110808253) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110808253
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)N1
InChIInChI=1S/C18H23N3O3/c22-16-8-7-15(19-16)18(24)21-10-4-9-20(11-12-21)17(23)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,22)
InChIKeyNWZKYGHLWIPTNT-UHFFFAOYSA-N
XLogP0.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
N-[2-oxo-2-[4-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110816183
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809222
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
5-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053735
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
(5S)-5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 29085018
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110808253) is 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(C(=O)Cc3ccccc3)CC2)N1.
What is the InChIKey of 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NWZKYGHLWIPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-16-8-7-15(19-16)18(24)21-10-4-9-20(11-12-21)17(23)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,19,22).
What are the key properties of 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 329.40 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110808253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).