5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H27FN4O2SSe — CID 165155646

IUPAC5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cc2c([se]1)N1c3ncccc3C(C)(C)c3cc(F)cc(c31)C2(C)C
InChIInChI=1S/C29H27FN4O2SSe/c1-14(21-24(35)32(6)27(37)33(7)25(21)36)20-13-19-26(38-20)34-22-17(11-15(30)12-18(22)29(19,4)5)28(2,3)16-9-8-10-31-23(16)34/h8-13H,1-7H3
InChIKeyLVSHKSWJUABDJR-UHFFFAOYSA-N
MW593.59 g/mol
LogP5.01
Rot. Bonds1

About 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 165155646) has the molecular formula C29H27FN4O2SSe and a molecular weight of 593.59 g/mol. Its IUPAC name is 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID165155646
Molecular FormulaC29H27FN4O2SSe
Molecular Weight593.59 g/mol
Exact Mass594.10
IUPAC Name5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cc2c([se]1)N1c3ncccc3C(C)(C)c3cc(F)cc(c31)C2(C)C
InChIInChI=1S/C29H27FN4O2SSe/c1-14(21-24(35)32(6)27(37)33(7)25(21)36)20-13-19-26(38-20)34-22-17(11-15(30)12-18(22)29(19,4)5)28(2,3)16-9-8-10-31-23(16)34/h8-13H,1-7H3
InChIKeyLVSHKSWJUABDJR-UHFFFAOYSA-N
XLogP5.01
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

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-(4-hydroxyphenyl)-3,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 58577743
5-[[5-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)thiophen-2-yl]methyl]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 155449804
3-ethyl-1,3-dimethylpyrrolo[2,3-b]pyridin-2-one
CID 134840605
5-[[5-(9,9-dimethylacridin-10-yl)selenophen-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 140963339
3,3-dimethyl-1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-2-one
CID 67993582
11-tert-butyl-18-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-9,9-dimethylacridin-10-yl]-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 140754815
2-[(7,7,13,13-tetramethyl-3-thia-1,18-diazapentacyclo[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]indene-1,3-dithione
CID 172506343
3,3-dimethyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-2-one
CID 14739529
19-tert-butyl-5-(11-tert-butyl-8,8,14,14-tetramethyl-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-18-yl)-12,12,16,16,22,22-hexamethyl-1,5,27-triazaheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23(28),24,26-dodecaene
CID 140754922
10-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)phenoxy]phenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 118553245
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681

Frequently Asked Questions

What is the IUPAC name of 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 165155646) is 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=C1C(=O)N(C)C(=S)N(C)C1=O)c1cc2c([se]1)N1c3ncccc3C(C)(C)c3cc(F)cc(c31)C2(C)C.
What is the InChIKey of 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LVSHKSWJUABDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2SSe/c1-14(21-24(35)32(6)27(37)33(7)25(21)36)20-13-19-26(38-20)34-22-17(11-15(30)12-18(22)29(19,4)5)28(2,3)16-9-8-10-31-23(16)34/h8-13H,1-7H3.
What are the key properties of 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 593.59 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(10-fluoro-7,7,13,13-tetramethyl-3-selena-1,18-diazapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14(19),15,17-octaen-4-yl)ethylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 165155646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).