3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione

C15H19N3O2 — CID 64963198

IUPAC3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC(c1ccncc1)N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C15H19N3O2/c1-10(11-4-7-16-8-5-11)18-9-6-13(19)17-14(15(18)20)12-2-3-12/h4-5,7-8,10,12,14H,2-3,6,9H2,1H3,(H,17,19)
InChIKeyUNEFGDCNMJRGRO-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.27
Rot. Bonds3

About 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64963198) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64963198
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
SMILESCC(c1ccncc1)N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C15H19N3O2/c1-10(11-4-7-16-8-5-11)18-9-6-13(19)17-14(15(18)20)12-2-3-12/h4-5,7-8,10,12,14H,2-3,6,9H2,1H3,(H,17,19)
InChIKeyUNEFGDCNMJRGRO-UHFFFAOYSA-N
XLogP1.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione (CID 64963198) is 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione is CC(c1ccncc1)N1CCC(=O)NC(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is UNEFGDCNMJRGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(11-4-7-16-8-5-11)18-9-6-13(19)17-14(15(18)20)12-2-3-12/h4-5,7-8,10,12,14H,2-3,6,9H2,1H3,(H,17,19).
What are the key properties of 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 273.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).