4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one

C12H19N3O3 — CID 62896637

IUPAC4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
SMILESCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O
InChIInChI=1S/C12H19N3O3/c1-2-14-7-9(6-11(14)17)12(18)15-5-3-4-13-10(16)8-15/h9H,2-8H2,1H3,(H,13,16)
InChIKeyZGXPEMHGCAAGSG-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.80
Rot. Bonds2

About 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one

4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896637) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
PubChem CID62896637
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
SMILESCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O
InChIInChI=1S/C12H19N3O3/c1-2-14-7-9(6-11(14)17)12(18)15-5-3-4-13-10(16)8-15/h9H,2-8H2,1H3,(H,13,16)
InChIKeyZGXPEMHGCAAGSG-UHFFFAOYSA-N
XLogP-0.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 62897940
(7S)-1-[(3S)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 94674997
ethyl 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)piperidine-3-carboxylate
CID 43424047
4-(oxane-4-carbonyl)-1,4-diazepan-2-one
CID 62896279
4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
4-(1,4-diazepane-1-carbonyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 119414866
ethyl 3-oxo-1,4-diazepane-1-carboxylate
CID 62897975
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
4-(1,4-diazepane-1-carbonyl)-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one
CID 119416484
(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one (CID 62896637) is 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one is CCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O.
What is the InChIKey of 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is ZGXPEMHGCAAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-14-7-9(6-11(14)17)12(18)15-5-3-4-13-10(16)8-15/h9H,2-8H2,1H3,(H,13,16).
What are the key properties of 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one?
4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 253.30 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).