[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol

C22H27FN4O — CID 110212924

IUPAC[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN4O/c23-19-6-2-1-5-16(19)13-27-17-7-8-21(27)18-11-24-22(25-20(18)10-17)26-9-3-4-15(12-26)14-28/h1-2,5-6,11,15,17,21,28H,3-4,7-10,12-14H2
InChIKeyXQPFEYPXLYFERA-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.09
Rot. Bonds4

About [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol

[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (PubChem CID 110212924) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
PubChem CID110212924
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2ccccc2F)C1
InChIInChI=1S/C22H27FN4O/c23-19-6-2-1-5-16(19)13-27-17-7-8-21(27)18-11-24-22(25-20(18)10-17)26-9-3-4-15(12-26)14-28/h1-2,5-6,11,15,17,21,28H,3-4,7-10,12-14H2
InChIKeyXQPFEYPXLYFERA-UHFFFAOYSA-N
XLogP3.09
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (CID 110212924) is [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol is OCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2ccccc2F)C1.
What is the InChIKey of [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The InChIKey is XQPFEYPXLYFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-19-6-2-1-5-16(19)13-27-17-7-8-21(27)18-11-24-22(25-20(18)10-17)26-9-3-4-15(12-26)14-28/h1-2,5-6,11,15,17,21,28H,3-4,7-10,12-14H2.
What are the key properties of [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
[1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol has a molecular weight of 382.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[12-[(2-fluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 110212924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).