N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

C23H20FN7O2S — CID 50830476

IUPACN-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c(=O)c3c(cnn3C)n3c(SCC(=O)Nc4ccccc4F)nnc23)cc1
InChIInChI=1S/C23H20FN7O2S/c1-14-7-9-15(10-8-14)12-30-21(33)20-18(11-25-29(20)2)31-22(30)27-28-23(31)34-13-19(32)26-17-6-4-3-5-16(17)24/h3-11H,12-13H2,1-2H3,(H,26,32)
InChIKeyQYMIMLSTODIZFS-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.00
Rot. Bonds6

About N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide

N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (PubChem CID 50830476) has the molecular formula C23H20FN7O2S and a molecular weight of 477.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
PubChem CID50830476
Molecular FormulaC23H20FN7O2S
Molecular Weight477.53 g/mol
Exact Mass477.14
IUPAC NameN-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide
SMILESCc1ccc(Cn2c(=O)c3c(cnn3C)n3c(SCC(=O)Nc4ccccc4F)nnc23)cc1
InChIInChI=1S/C23H20FN7O2S/c1-14-7-9-15(10-8-14)12-30-21(33)20-18(11-25-29(20)2)31-22(30)27-28-23(31)34-13-19(32)26-17-6-4-3-5-16(17)24/h3-11H,12-13H2,1-2H3,(H,26,32)
InChIKeyQYMIMLSTODIZFS-UHFFFAOYSA-N
XLogP3.00
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(2,4-difluorophenyl)-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 4855884
N-methyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3638985
2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3226382
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 43816368
N-butyl-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2628963
3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
CID 50837105
2-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 16516015
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 2609434
N-(2,4-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493425
N-(2,5-dimethylphenyl)-2-[5-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopurino[8,9-c][1,2,4]triazol-8-yl]sulfanylacetamide
CID 23853561
N-(2,6-difluorophenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493442
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 16517005

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide (CID 50830476) is N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is Cc1ccc(Cn2c(=O)c3c(cnn3C)n3c(SCC(=O)Nc4ccccc4F)nnc23)cc1.
What is the InChIKey of N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
The InChIKey is QYMIMLSTODIZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2S/c1-14-7-9-15(10-8-14)12-30-21(33)20-18(11-25-29(20)2)31-22(30)27-28-23(31)34-13-19(32)26-17-6-4-3-5-16(17)24/h3-11H,12-13H2,1-2H3,(H,26,32).
What are the key properties of N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide?
N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide has a molecular weight of 477.53 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-2-[[5-methyl-8-[(4-methylphenyl)methyl]-7-oxo-1,4,5,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]sulfanyl]acetamide is sourced from PubChem (CID 50830476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).