3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione

C14H19N3O2 — CID 64956259

IUPAC3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(c2cccnc2)C1=O
InChIInChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)17(8-6-12(18)16-13)11-5-4-7-15-9-11/h4-5,7,9-10,13H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyQKLKHKHNJDDQIS-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.35
Rot. Bonds3

About 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione

3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione (PubChem CID 64956259) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
PubChem CID64956259
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(c2cccnc2)C1=O
InChIInChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)17(8-6-12(18)16-13)11-5-4-7-15-9-11/h4-5,7,9-10,13H,3,6,8H2,1-2H3,(H,16,18)
InChIKeyQKLKHKHNJDDQIS-UHFFFAOYSA-N
XLogP1.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione (CID 64956259) is 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(c2cccnc2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione?
The InChIKey is QKLKHKHNJDDQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-10(2)13-14(19)17(8-6-12(18)16-13)11-5-4-7-15-9-11/h4-5,7,9-10,13H,3,6,8H2,1-2H3,(H,16,18).
What are the key properties of 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione has a molecular weight of 261.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64956259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).