11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

C22H18FN3O2S — CID 134122347

IUPAC11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C22H18FN3O2S/c23-15-6-8-16(9-7-15)26-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)29-20(19)24-22(26)28/h1-9H,10-13H2,(H,24,28)
InChIKeyORBQAAUIUPUZCY-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.44
Rot. Bonds3

About 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione

11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (PubChem CID 134122347) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.

Molecular Properties

Compound Name11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
PubChem CID134122347
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
SMILESO=c1[nH]c2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C22H18FN3O2S/c23-15-6-8-16(9-7-15)26-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)29-20(19)24-22(26)28/h1-9H,10-13H2,(H,24,28)
InChIKeyORBQAAUIUPUZCY-UHFFFAOYSA-N
XLogP3.44
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

11-benzyl-4-(4-methoxyphenyl)-3-sulfanylidene-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-one
CID 23766174
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
11-acetyl-6-[(4-fluorophenyl)methyl]-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 20879387
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
2-benzyl-8-fluoro-1,3,4,10-tetrahydrobenzo[b][1,7]naphthyridin-5-one
CID 10495009
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 680861
methyl 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 3743209
11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849421
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
2-[[11-benzyl-4-(4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 18849463
2-[(11-benzyl-3-oxo-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18849417
2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18849440

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The IUPAC name of 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione (CID 134122347) is 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione.
What is the SMILES notation for 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The canonical SMILES for 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is O=c1[nH]c2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
The InChIKey is ORBQAAUIUPUZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c23-15-6-8-16(9-7-15)26-21(27)19-17-10-11-25(12-14-4-2-1-3-5-14)13-18(17)29-20(19)24-22(26)28/h1-9H,10-13H2,(H,24,28).
What are the key properties of 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione?
11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione has a molecular weight of 407.47 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4-(4-fluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione is sourced from PubChem (CID 134122347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).