(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

C15H17FN4OS — CID 146676240

IUPAC(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CCNCC1F
InChIInChI=1S/C15H17FN4OS/c1-8(21)15-19-11-7-18-10-3-5-22-14(10)13(11)20(15)12-2-4-17-6-9(12)16/h3,5,7-9,12,17,21H,2,4,6H2,1H3/t8-,9?,12-/m1/s1
InChIKeyXHGLHIFCSCMVOC-YKXYSFTHSA-N
MW320.39 g/mol
LogP2.57
Rot. Bonds2

About (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol

(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (PubChem CID 146676240) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
PubChem CID146676240
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
SMILESC[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CCNCC1F
InChIInChI=1S/C15H17FN4OS/c1-8(21)15-19-11-7-18-10-3-5-22-14(10)13(11)20(15)12-2-4-17-6-9(12)16/h3,5,7-9,12,17,21H,2,4,6H2,1H3/t8-,9?,12-/m1/s1
InChIKeyXHGLHIFCSCMVOC-YKXYSFTHSA-N
XLogP2.57
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The IUPAC name of (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol (CID 146676240) is (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is C[C@@H](O)c1nc2cnc3ccsc3c2n1[C@@H]1CCNCC1F.
What is the InChIKey of (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
The InChIKey is XHGLHIFCSCMVOC-YKXYSFTHSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-8(21)15-19-11-7-18-10-3-5-22-14(10)13(11)20(15)12-2-4-17-6-9(12)16/h3,5,7-9,12,17,21H,2,4,6H2,1H3/t8-,9?,12-/m1/s1.
What are the key properties of (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol?
(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol has a molecular weight of 320.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol is sourced from PubChem (CID 146676240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).