N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

C24H17FN4O2S — CID 50833362

IUPACN-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H17FN4O2S/c1-14-26-21-18-11-12-19(15-5-3-2-4-6-15)28-23(18)32-22(21)24(31)29(14)13-20(30)27-17-9-7-16(25)8-10-17/h2-12H,13H2,1H3,(H,27,30)
InChIKeyCUCHEUPUHSTQMZ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.76
Rot. Bonds4

About N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide

N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (PubChem CID 50833362) has the molecular formula C24H17FN4O2S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
PubChem CID50833362
Molecular FormulaC24H17FN4O2S
Molecular Weight444.49 g/mol
Exact Mass444.11
IUPAC NameN-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
SMILESCc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H17FN4O2S/c1-14-26-21-18-11-12-19(15-5-3-2-4-6-15)28-23(18)32-22(21)24(31)29(14)13-20(30)27-17-9-7-16(25)8-10-17/h2-12H,13H2,1H3,(H,27,30)
InChIKeyCUCHEUPUHSTQMZ-UHFFFAOYSA-N
XLogP4.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833779
N-(2,6-dimethylphenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833347
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50834023
5-(2-chloroethyl)-4-methyl-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 10043798
N-(4-chlorophenyl)-2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetamide
CID 50773548
N-(3-methylsulfanylphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833888
N-(3,4-dimethoxyphenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833803
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 23409533
methyl 4-[[2-(9-fluoro-2-methyl-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 27372588
methyl 4-[[2-(2-methyl-4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 23410019
N-(3-bromophenyl)-2-(6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide
CID 50833835
2-(6-amino-2-methyl-4-oxoquinazolin-3-yl)-N-(4-fluorophenyl)acetamide
CID 1166520

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide (CID 50833362) is N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is Cc1nc2c(sc3nc(-c4ccccc4)ccc32)c(=O)n1CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
The InChIKey is CUCHEUPUHSTQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2S/c1-14-26-21-18-11-12-19(15-5-3-2-4-6-15)28-23(18)32-22(21)24(31)29(14)13-20(30)27-17-9-7-16(25)8-10-17/h2-12H,13H2,1H3,(H,27,30).
What are the key properties of N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide?
N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide has a molecular weight of 444.49 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(4-methyl-6-oxo-11-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetamide is sourced from PubChem (CID 50833362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).