2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide

C22H17FN6O4S — CID 16860348

IUPAC2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C22H17FN6O4S/c1-12-8-15(29(32)33)6-7-18(12)25-19(30)9-16-11-34-22-26-20-17(21(31)27(16)22)10-24-28(20)14-4-2-13(23)3-5-14/h2-8,10,16H,9,11H2,1H3,(H,25,30)
InChIKeyDCZTUZLSLYOFHG-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.61
Rot. Bonds5

About 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 16860348) has the molecular formula C22H17FN6O4S and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID16860348
Molecular FormulaC22H17FN6O4S
Molecular Weight480.48 g/mol
Exact Mass480.10
IUPAC Name2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C22H17FN6O4S/c1-12-8-15(29(32)33)6-7-18(12)25-19(30)9-16-11-34-22-26-20-17(21(31)27(16)22)10-24-28(20)14-4-2-13(23)3-5-14/h2-8,10,16H,9,11H2,1H3,(H,25,30)
InChIKeyDCZTUZLSLYOFHG-UHFFFAOYSA-N
XLogP3.61
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859678
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 16860376
N-(2-cyano-4-nitrophenyl)-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860764
2-[6-(4-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
CID 16860073
2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-nitrophenyl)acetamide
CID 16859399
N-(2,4-dimethylphenyl)-2-[6-(2-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859435
N-(2,5-dimethylphenyl)-2-(2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl)acetamide
CID 16859212
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-naphthalen-1-ylacetamide
CID 16861001
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
N-(2,4-dimethoxyphenyl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16861018
N-(2-ethoxyphenyl)-2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860985
N-(2-cyanophenyl)-2-[6-(3-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16859639

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 16860348) is 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21.
What is the InChIKey of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is DCZTUZLSLYOFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O4S/c1-12-8-15(29(32)33)6-7-18(12)25-19(30)9-16-11-34-22-26-20-17(21(31)27(16)22)10-24-28(20)14-4-2-13(23)3-5-14/h2-8,10,16H,9,11H2,1H3,(H,25,30).
What are the key properties of 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 480.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 16860348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).