2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol

C26H30FN7O — CID 67320283

IUPAC2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1
InChIInChI=1S/C26H30FN7O/c27-21-16-30-26-24(20-14-22(29-17-23(20)31-26)18-2-1-5-28-15-18)25(21)34-6-3-19(4-7-34)33-10-8-32(9-11-33)12-13-35/h1-2,5,14-17,19,35H,3-4,6-13H2,(H,30,31)
InChIKeyJPZZXBYYJABWAO-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.89
Rot. Bonds5

About 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol

2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 67320283) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol
PubChem CID67320283
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1
InChIInChI=1S/C26H30FN7O/c27-21-16-30-26-24(20-14-22(29-17-23(20)31-26)18-2-1-5-28-15-18)25(21)34-6-3-19(4-7-34)33-10-8-32(9-11-33)12-13-35/h1-2,5,14-17,19,35H,3-4,6-13H2,(H,30,31)
InChIKeyJPZZXBYYJABWAO-UHFFFAOYSA-N
XLogP2.89
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol (CID 67320283) is 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(C2CCN(c3c(F)cnc4[nH]c5cnc(-c6cccnc6)cc5c34)CC2)CC1.
What is the InChIKey of 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is JPZZXBYYJABWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c27-21-16-30-26-24(20-14-22(29-17-23(20)31-26)18-2-1-5-28-15-18)25(21)34-6-3-19(4-7-34)33-10-8-32(9-11-33)12-13-35/h1-2,5,14-17,19,35H,3-4,6-13H2,(H,30,31).
What are the key properties of 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 475.57 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)piperidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 67320283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).