4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol

C26H22FN3OS — CID 70050627

IUPAC4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol
SMILESOC1(c2ccc(F)cc2)CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIInChI=1S/C26H22FN3OS/c27-20-10-8-19(9-11-20)26(31)12-15-29(16-13-26)24-22-7-4-14-30(22)25-21(28-24)17-23(32-25)18-5-2-1-3-6-18/h1-11,14,17,31H,12-13,15-16H2
InChIKeyWNJNMKPEQLURGP-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.84
Rot. Bonds3

About 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol

4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol (PubChem CID 70050627) has the molecular formula C26H22FN3OS and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol
PubChem CID70050627
Molecular FormulaC26H22FN3OS
Molecular Weight443.55 g/mol
Exact Mass443.15
IUPAC Name4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol
SMILESOC1(c2ccc(F)cc2)CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1
InChIInChI=1S/C26H22FN3OS/c27-20-10-8-19(9-11-20)26(31)12-15-29(16-13-26)24-22-7-4-14-30(22)25-21(28-24)17-23(32-25)18-5-2-1-3-6-18/h1-11,14,17,31H,12-13,15-16H2
InChIKeyWNJNMKPEQLURGP-UHFFFAOYSA-N
XLogP5.84
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol?
The IUPAC name of 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol (CID 70050627) is 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol?
The canonical SMILES for 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol is OC1(c2ccc(F)cc2)CCN(c2nc3cc(-c4ccccc4)sc3n3cccc23)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol?
The InChIKey is WNJNMKPEQLURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3OS/c27-20-10-8-19(9-11-20)26(31)12-15-29(16-13-26)24-22-7-4-14-30(22)25-21(28-24)17-23(32-25)18-5-2-1-3-6-18/h1-11,14,17,31H,12-13,15-16H2.
What are the key properties of 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol?
4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol has a molecular weight of 443.55 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(4-phenyl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperidin-4-ol is sourced from PubChem (CID 70050627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).