N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C23H25FN6OS — CID 51893908

IUPACN-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1C
InChIInChI=1S/C23H25FN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyVYDUTALQFSGUKL-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.42
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 51893908) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893908
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC NameN-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESCc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1C
InChIInChI=1S/C23H25FN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31)
InChIKeyVYDUTALQFSGUKL-UHFFFAOYSA-N
XLogP3.42
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893908) is N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is Cc1cccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is VYDUTALQFSGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c1-14-4-3-5-18(15(14)2)25-21(31)13-32-23-27-26-22-20-12-19(16-6-8-17(24)9-7-16)28-30(20)11-10-29(22)23/h3-11,19-20,22,26,28H,12-13H2,1-2H3,(H,25,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 51893908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).