1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H27N3O3Se — CID 168801088

IUPAC1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc3c([se]2)N2CCC(C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C25H27N3O3Se/c1-24(2)10-11-28-19-16(24)8-7-9-17(19)25(3,4)18-13-14(32-22(18)28)12-15-20(29)26(5)23(31)27(6)21(15)30/h7-9,12-13H,10-11H2,1-6H3
InChIKeyBETLZIOLLWGUDY-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.64
Rot. Bonds1

About 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 168801088) has the molecular formula C25H27N3O3Se and a molecular weight of 496.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID168801088
Molecular FormulaC25H27N3O3Se
Molecular Weight496.47 g/mol
Exact Mass497.12
IUPAC Name1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(=Cc2cc3c([se]2)N2CCC(C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=O
InChIInChI=1S/C25H27N3O3Se/c1-24(2)10-11-28-19-16(24)8-7-9-17(19)25(3,4)18-13-14(32-22(18)28)12-15-20(29)26(5)23(31)27(6)21(15)30/h7-9,12-13H,10-11H2,1-6H3
InChIKeyBETLZIOLLWGUDY-UHFFFAOYSA-N
XLogP3.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,1'-cyclopentane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164816591
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
6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaene
CID 176826453
5-[(13,13-dimethylspiro[3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene-7,2'-adamantane]-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 164816582
1,3-dimethyl-5-[(7-methyl-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-diazinane-2,4,6-trione;1,3-dimethyl-5-(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-ylmethylidene)-1,3-diazinane-2,4,6-trione;5-[(7,13-dimethyl-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;1,3-dimethyl-5-[(7,7,13-trimethyl-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-diazinane-2,4,6-trione
CID 164975786
2-[(7,7-dimethyl-13-oxa-3-selena-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
CID 161136012
2-[(7,7-dimethyl-3-selena-13-tellura-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]indene-1,3-dione
CID 160708281
1,3-dimethyl-5-[(7,7,13,13-tetramethyl-3-thia-1-aza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 164973971
2-[(16,16-dimethyl-20-selena-1-azahexacyclo[10.9.2.02,7.08,23.015,22.017,21]tricosa-2,4,6,8,10,12(23),13,15(22),17(21),18-decaen-19-yl)methylidene]indene-1,3-dione
CID 159879753
5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140963339
2-[(7,7,13,13-tetramethyl-3-selena-1,18-diaza-13-silapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8(20),9,11,14(19),15,17-octaen-4-yl)methylidene]indene-1,3-dione
CID 165155660
1,3-dimethyl-5-[[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99130413

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 168801088) is 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(=Cc2cc3c([se]2)N2CCC(C)(C)c4cccc(c42)C3(C)C)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BETLZIOLLWGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3Se/c1-24(2)10-11-28-19-16(24)8-7-9-17(19)25(3,4)18-13-14(32-22(18)28)12-15-20(29)26(5)23(31)27(6)21(15)30/h7-9,12-13H,10-11H2,1-6H3.
What are the key properties of 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 496.47 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(6,6,15,15-tetramethyl-11-selena-9-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1,3,5(16),10(14),12-pentaen-12-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 168801088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).