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

C22H23FN6OS — CID 51893917

IUPACN-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCc1ccccc1
InChIInChI=1S/C22H23FN6OS/c23-17-8-6-16(7-9-17)18-12-19-21-25-26-22(28(21)10-11-29(19)27-18)31-14-20(30)24-13-15-4-2-1-3-5-15/h1-11,18-19,21,25,27H,12-14H2,(H,24,30)
InChIKeyZOFCUAHQXJNHGL-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.48
Rot. Bonds5

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

N-benzyl-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 51893917) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is N-benzyl-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-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893917
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC NameN-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCc1ccccc1
InChIInChI=1S/C22H23FN6OS/c23-17-8-6-16(7-9-17)18-12-19-21-25-26-22(28(21)10-11-29(19)27-18)31-14-20(30)24-13-15-4-2-1-3-5-15/h1-11,18-19,21,25,27H,12-14H2,(H,24,30)
InChIKeyZOFCUAHQXJNHGL-UHFFFAOYSA-N
XLogP2.48
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-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-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893917) is N-benzyl-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-benzyl-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-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is O=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCc1ccccc1.
What is the InChIKey of N-benzyl-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 ZOFCUAHQXJNHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS/c23-17-8-6-16(7-9-17)18-12-19-21-25-26-22(28(21)10-11-29(19)27-18)31-14-20(30)24-13-15-4-2-1-3-5-15/h1-11,18-19,21,25,27H,12-14H2,(H,24,30).
What are the key properties of N-benzyl-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-benzyl-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 438.53 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-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 51893917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).