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

C24H27FN6OS — CID 51893910

IUPAC2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c(C)c1
InChIInChI=1S/C24H27FN6OS/c1-14-10-15(2)22(16(3)11-14)26-21(32)13-33-24-28-27-23-20-12-19(17-4-6-18(25)7-5-17)29-31(20)9-8-30(23)24/h4-11,19-20,23,27,29H,12-13H2,1-3H3,(H,26,32)
InChIKeyHOQAJBSCFIBRLU-UHFFFAOYSA-N
MW466.59 g/mol
LogP3.73
Rot. Bonds4

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

2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 51893910) has the molecular formula C24H27FN6OS and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID51893910
Molecular FormulaC24H27FN6OS
Molecular Weight466.59 g/mol
Exact Mass466.20
IUPAC Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c(C)c1
InChIInChI=1S/C24H27FN6OS/c1-14-10-15(2)22(16(3)11-14)26-21(32)13-33-24-28-27-23-20-12-19(17-4-6-18(25)7-5-17)29-31(20)9-8-30(23)24/h4-11,19-20,23,27,29H,12-13H2,1-3H3,(H,26,32)
InChIKeyHOQAJBSCFIBRLU-UHFFFAOYSA-N
XLogP3.73
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-(2-chlorophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893895
N-(4-bromophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893898
N-(3-cyanophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893901
N-(2,3-dimethylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893908
N-(3-fluoro-4-methylphenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893911
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-[3-(methylsulfanyl)phenyl]acetamide
CID 51893915
N-benzyl-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893917
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 51893922
2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51894022
N-(4-chlorophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893896
N-(4-fluorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893897
N-(4-cyanophenyl)-2-{[11-(4-fluorophenyl)-3,4,6,9,10-pentaazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl}acetamide
CID 51893902

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 51893910) is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)c(C)c1.
What is the InChIKey of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is HOQAJBSCFIBRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6OS/c1-14-10-15(2)22(16(3)11-14)26-21(32)13-33-24-28-27-23-20-12-19(17-4-6-18(25)7-5-17)29-31(20)9-8-30(23)24/h4-11,19-20,23,27,29H,12-13H2,1-3H3,(H,26,32).
What are the key properties of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 466.59 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 51893910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).