4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C21H29N3O4 — CID 108546365

IUPAC4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)CC1=O
InChIInChI=1S/C21H29N3O4/c1-16(2)24-14-17(13-19(24)25)21(27)23-10-6-9-22(11-12-23)20(26)15-28-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3
InChIKeyXVUFAMNIIHPTIV-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.38
Rot. Bonds5

About 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 108546365) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID108546365
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)CC1=O
InChIInChI=1S/C21H29N3O4/c1-16(2)24-14-17(13-19(24)25)21(27)23-10-6-9-22(11-12-23)20(26)15-28-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3
InChIKeyXVUFAMNIIHPTIV-UHFFFAOYSA-N
XLogP1.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[4-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 108544985
4-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546385
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110797836
1-(2-methoxyethyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346317
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
4-[4-[2-(2-chlorophenyl)acetyl]piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 48597700
1-(2-fluorophenyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42652011
4-(2-phenoxyacetyl)-1-propan-2-ylpiperazin-2-one
CID 110708995
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353
(4R)-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 9113482

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 108546365) is 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC(C(=O)N2CCCN(C(=O)COc3ccccc3)CC2)CC1=O.
What is the InChIKey of 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is XVUFAMNIIHPTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16(2)24-14-17(13-19(24)25)21(27)23-10-6-9-22(11-12-23)20(26)15-28-18-7-4-3-5-8-18/h3-5,7-8,16-17H,6,9-15H2,1-2H3.
What are the key properties of 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 387.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 108546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).