1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one

C18H23N3O3 — CID 56799059

IUPAC1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCN1CC(C(=O)N2CCNC(=O)CC2c2ccccc2)CC1=O
InChIInChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)
InChIKeyNXKZIDONKCYWTO-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.94
Rot. Bonds3

About 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one

1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one (PubChem CID 56799059) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
PubChem CID56799059
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one
SMILESCCN1CC(C(=O)N2CCNC(=O)CC2c2ccccc2)CC1=O
InChIInChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22)
InChIKeyNXKZIDONKCYWTO-UHFFFAOYSA-N
XLogP0.94
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 ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one (CID 56799059) is 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one is CCN1CC(C(=O)N2CCNC(=O)CC2c2ccccc2)CC1=O.
What is the InChIKey of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
The InChIKey is NXKZIDONKCYWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-20-12-14(10-17(20)23)18(24)21-9-8-19-16(22)11-15(21)13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,19,22).
What are the key properties of 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one?
1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one has a molecular weight of 329.40 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 56799059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).