11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

C24H26FN3O2S — CID 15586430

IUPAC11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
SMILESCc1nc2sc3c(n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1)CCC3
InChIInChI=1S/C24H26FN3O2S/c1-15-19(23(30)28-20-3-2-4-21(20)31-24(28)26-15)11-14-27-12-9-17(10-13-27)22(29)16-5-7-18(25)8-6-16/h5-8,17H,2-4,9-14H2,1H3
InChIKeyFFOZGLBBDMVVJM-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.83
Rot. Bonds5

About 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one

11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one (PubChem CID 15586430) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one.

Molecular Properties

Compound Name11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
PubChem CID15586430
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one
SMILESCc1nc2sc3c(n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1)CCC3
InChIInChI=1S/C24H26FN3O2S/c1-15-19(23(30)28-20-3-2-4-21(20)31-24(28)26-15)11-14-27-12-9-17(10-13-27)22(29)16-5-7-18(25)8-6-16/h5-8,17H,2-4,9-14H2,1H3
InChIKeyFFOZGLBBDMVVJM-UHFFFAOYSA-N
XLogP3.83
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The IUPAC name of 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one (CID 15586430) is 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one.
What is the SMILES notation for 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The canonical SMILES for 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one is Cc1nc2sc3c(n2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1)CCC3.
What is the InChIKey of 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
The InChIKey is FFOZGLBBDMVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-15-19(23(30)28-20-3-2-4-21(20)31-24(28)26-15)11-14-27-12-9-17(10-13-27)22(29)16-5-7-18(25)8-6-16/h5-8,17H,2-4,9-14H2,1H3.
What are the key properties of 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one?
11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one has a molecular weight of 439.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-10-methyl-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-trien-12-one is sourced from PubChem (CID 15586430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).