12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

C23H19FN4OS — CID 39351517

IUPAC12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCCc1c(C)sc2c1c1nc(-c3ccccc3)nn1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C23H19FN4OS/c1-3-18-14(2)30-22-19(18)21-25-20(16-7-5-4-6-8-16)26-28(21)23(29)27(22)13-15-9-11-17(24)12-10-15/h4-12H,3,13H2,1-2H3
InChIKeyDLLVVLOLNCYORF-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.83
Rot. Bonds4

About 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one

12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (PubChem CID 39351517) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.

Molecular Properties

Compound Name12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
PubChem CID39351517
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
SMILESCCc1c(C)sc2c1c1nc(-c3ccccc3)nn1c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C23H19FN4OS/c1-3-18-14(2)30-22-19(18)21-25-20(16-7-5-4-6-8-16)26-28(21)23(29)27(22)13-15-9-11-17(24)12-10-15/h4-12H,3,13H2,1-2H3
InChIKeyDLLVVLOLNCYORF-UHFFFAOYSA-N
XLogP4.83
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The IUPAC name of 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one (CID 39351517) is 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one.
What is the SMILES notation for 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The canonical SMILES for 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is CCc1c(C)sc2c1c1nc(-c3ccccc3)nn1c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
The InChIKey is DLLVVLOLNCYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-3-18-14(2)30-22-19(18)21-25-20(16-7-5-4-6-8-16)26-28(21)23(29)27(22)13-15-9-11-17(24)12-10-15/h4-12H,3,13H2,1-2H3.
What are the key properties of 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one?
12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one has a molecular weight of 418.50 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-8-[(4-fluorophenyl)methyl]-11-methyl-4-phenyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one is sourced from PubChem (CID 39351517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).