5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C50H55FN12O2S2 — CID 157106804

IUPAC5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.Cc1cccc(-c2ccc(Cn3nc4c(c3SC(C)C)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C26H30N6OS.C24H25FN6OS/c1-16(2)34-24-21-22(31-15-26(4,5)28-25(31)30(6)23(21)33)29-32(24)14-18-10-12-19(13-11-18)20-9-7-8-17(3)27-20;1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h7-13,16H,14-15H2,1-6H3;6-12H,5,13-14H2,1-4H3
InChIKeyAGJVNVNGMNYVFZ-UHFFFAOYSA-N
MW939.20 g/mol
LogP9.13
Rot. Bonds10

About 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 157106804) has the molecular formula C50H55FN12O2S2 and a molecular weight of 939.20 g/mol. Its IUPAC name is 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID157106804
Molecular FormulaC50H55FN12O2S2
Molecular Weight939.20 g/mol
Exact Mass938.40
IUPAC Name5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.Cc1cccc(-c2ccc(Cn3nc4c(c3SC(C)C)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1
InChIInChI=1S/C26H30N6OS.C24H25FN6OS/c1-16(2)34-24-21-22(31-15-26(4,5)28-25(31)30(6)23(21)33)29-32(24)14-18-10-12-19(13-11-18)20-9-7-8-17(3)27-20;1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h7-13,16H,14-15H2,1-6H3;6-12H,5,13-14H2,1-4H3
InChIKeyAGJVNVNGMNYVFZ-UHFFFAOYSA-N
XLogP9.13
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.20
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Launch Full Analysis

Related Compounds

(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 58456655
US10561656, Example 2
CID 71114269
US10561656, Example 3-B
CID 71114387
3-(Ethylthio)-2-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-7,8-dihydro-5,7,7-trimethyl-2H-imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(5H)-one
CID 71114389
US10561656, Example 3
CID 71114394
US10561656, Example 3-A
CID 71114599
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-pyridin-2-ylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 46238966
(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-[(S)-methylsulfinyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 46239061
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(methylsulfonyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 46239062
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(phenylsulfinyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456640
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-(methylthio)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent [4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456641
(6aR,9aS)-5,6a,7,8,9,9a-hexahydro-5-methyl-3-((R)-methylsulfinyl)-2-(4-(6-fluoropyridin-2-yl)benzyl)-cyclopent[4,5]imidazo[1,2-a]pyrazolo[4,3-e]pyrimidin-4(2H)-one
CID 58456653

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 157106804) is 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CCSc1c2c(nn1Cc1ccc(-c3cccc(F)n3)cc1)N1CC(C)(C)N=C1N(C)C2=O.Cc1cccc(-c2ccc(Cn3nc4c(c3SC(C)C)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.
What is the InChIKey of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is AGJVNVNGMNYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS.C24H25FN6OS/c1-16(2)34-24-21-22(31-15-26(4,5)28-25(31)30(6)23(21)33)29-32(24)14-18-10-12-19(13-11-18)20-9-7-8-17(3)27-20;1-5-33-22-19-20(30-14-24(2,3)27-23(30)29(4)21(19)32)28-31(22)13-15-9-11-16(12-10-15)17-7-6-8-18(25)26-17/h7-13,16H,14-15H2,1-6H3;6-12H,5,13-14H2,1-4H3.
What are the key properties of 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 939.20 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-5-propan-2-ylsulfanyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 157106804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).