5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

C29H24F3N3O3S — CID 172506368

IUPAC5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)NC(=O)NC2=O)cc1C3(C)C(F)(F)F
InChIInChI=1S/C29H24F3N3O3S/c1-13-6-7-21-17(8-13)27(3,4)18-9-14(2)10-19-22(18)35(21)25-20(28(19,5)29(30,31)32)12-15(39-25)11-16-23(36)33-26(38)34-24(16)37/h6-12H,1-5H3,(H2,33,34,36,37,38)
InChIKeyAVKDPEYZVLVOIX-UHFFFAOYSA-N
MW551.59 g/mol
LogP6.41
Rot. Bonds1

About 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 172506368) has the molecular formula C29H24F3N3O3S and a molecular weight of 551.59 g/mol. Its IUPAC name is 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID172506368
Molecular FormulaC29H24F3N3O3S
Molecular Weight551.59 g/mol
Exact Mass551.15
IUPAC Name5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)NC(=O)NC2=O)cc1C3(C)C(F)(F)F
InChIInChI=1S/C29H24F3N3O3S/c1-13-6-7-21-17(8-13)27(3,4)18-9-14(2)10-19-22(18)35(21)25-20(28(19,5)29(30,31)32)12-15(39-25)11-16-23(36)33-26(38)34-24(16)37/h6-12H,1-5H3,(H2,33,34,36,37,38)
InChIKeyAVKDPEYZVLVOIX-UHFFFAOYSA-N
XLogP6.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.59
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 172506368) is 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc2c(c1)C(C)(C)c1cc(C)cc3c1N2c1sc(C=C2C(=O)NC(=O)NC2=O)cc1C3(C)C(F)(F)F.
What is the InChIKey of 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is AVKDPEYZVLVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3S/c1-13-6-7-21-17(8-13)27(3,4)18-9-14(2)10-19-22(18)35(21)25-20(28(19,5)29(30,31)32)12-15(39-25)11-16-23(36)33-26(38)34-24(16)37/h6-12H,1-5H3,(H2,33,34,36,37,38).
What are the key properties of 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 551.59 g/mol, XLogP of 6.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7,10,13,13,16-pentamethyl-7-(trifluoromethyl)-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 172506368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).