5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C26H21N3O4Se — CID 164816588

About 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164816588) has the molecular formula C26H21N3O4Se and a molecular weight of 518.43 g/mol. Its IUPAC name is 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 164816588
• Molecular Formula: C26H21N3O4Se
• Molecular Weight: 518.43 g/mol
• Exact Mass: 519.07
• IUPAC Name: 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)O3)C(=O)N(C)C1=O
• InChI: InChI=1S/C26H21N3O4Se/c1-26(2)16-8-5-6-10-18(16)29-21-17(26)9-7-11-19(21)33-20-13-14(34-24(20)29)12-15-22(30)27(3)25(32)28(4)23(15)31/h5-13H,1-4H3
• InChIKey: AOWQJVKRIYJMBZ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.43
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164816588) is 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc3c([se]2)N2c4ccccc4C(C)(C)c4cccc(c42)O3)C(=O)N(C)C1=O.

What is the InChIKey of 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is AOWQJVKRIYJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4Se/c1-26(2)16-8-5-6-10-18(16)29-21-17(26)9-7-11-19(21)33-20-13-14(34-24(20)29)12-15-22(30)27(3)25(32)28(4)23(15)31/h5-13H,1-4H3.

What are the key properties of 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 518.43 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(13,13-dimethyl-7-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).