1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione

C17H26N2O3 — CID 101192207

IUPAC1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
SMILESO=C1CCC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H26N2O3/c20-15-11-12-16(21)19(14-9-5-2-6-10-14)17(22)18(15)13-7-3-1-4-8-13/h13-14H,1-12H2
InChIKeyGUISEMPSOZDOBS-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.22
Rot. Bonds2

About 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione

1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione (PubChem CID 101192207) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione.

Molecular Properties

Compound Name1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
PubChem CID101192207
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione
SMILESO=C1CCC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H26N2O3/c20-15-11-12-16(21)19(14-9-5-2-6-10-14)17(22)18(15)13-7-3-1-4-8-13/h13-14H,1-12H2
InChIKeyGUISEMPSOZDOBS-UHFFFAOYSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione?
The IUPAC name of 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione (CID 101192207) is 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione.
What is the SMILES notation for 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione?
The canonical SMILES for 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione is O=C1CCC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione?
The InChIKey is GUISEMPSOZDOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c20-15-11-12-16(21)19(14-9-5-2-6-10-14)17(22)18(15)13-7-3-1-4-8-13/h13-14H,1-12H2.
What are the key properties of 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione?
1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione has a molecular weight of 306.41 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-1,3-diazepane-2,4,7-trione is sourced from PubChem (CID 101192207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).