(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione

C23H27N3O3 — CID 1325464

IUPAC(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C23H27N3O3/c27-21-19(22(28)26(23(29)24-21)18-8-2-1-3-9-18)14-15-12-16-6-4-10-25-11-5-7-17(13-15)20(16)25/h12-14,18H,1-11H2,(H,24,27,29)/b19-14-
InChIKeySLJIKVGMUAZUMY-RGEXLXHISA-N
MW393.49 g/mol
LogP3.18
Rot. Bonds2

About (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione

(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione (PubChem CID 1325464) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
PubChem CID1325464
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C23H27N3O3/c27-21-19(22(28)26(23(29)24-21)18-8-2-1-3-9-18)14-15-12-16-6-4-10-25-11-5-7-17(13-15)20(16)25/h12-14,18H,1-11H2,(H,24,27,29)/b19-14-
InChIKeySLJIKVGMUAZUMY-RGEXLXHISA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione (CID 1325464) is (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
The InChIKey is SLJIKVGMUAZUMY-RGEXLXHISA-N. The full InChI is InChI=1S/C23H27N3O3/c27-21-19(22(28)26(23(29)24-21)18-8-2-1-3-9-18)14-15-12-16-6-4-10-25-11-5-7-17(13-15)20(16)25/h12-14,18H,1-11H2,(H,24,27,29)/b19-14-.
What are the key properties of (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione has a molecular weight of 393.49 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1-cyclohexyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1325464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).