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

C22H26F2N4O — CID 110212932

IUPAC[1-[12-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2c(F)cccc2F)C1
InChIInChI=1S/C22H26F2N4O/c23-18-4-1-5-19(24)17(18)12-28-15-6-7-21(28)16-10-25-22(26-20(16)9-15)27-8-2-3-14(11-27)13-29/h1,4-5,10,14-15,21,29H,2-3,6-9,11-13H2
InChIKeySLJVYCUVFRMVDJ-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.23
Rot. Bonds4

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

[1-[12-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (PubChem CID 110212932) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is [1-[12-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
PubChem CID110212932
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name[1-[12-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol
SMILESOCC1CCCN(c2ncc3c(n2)CC2CCC3N2Cc2c(F)cccc2F)C1
InChIInChI=1S/C22H26F2N4O/c23-18-4-1-5-19(24)17(18)12-28-15-6-7-21(28)16-10-25-22(26-20(16)9-15)27-8-2-3-14(11-27)13-29/h1,4-5,10,14-15,21,29H,2-3,6-9,11-13H2
InChIKeySLJVYCUVFRMVDJ-UHFFFAOYSA-N
XLogP3.23
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[12-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol (CID 110212932) is [1-[12-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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-[(2,6-difluorophenyl)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)CC2CCC3N2Cc2c(F)cccc2F)C1.
What is the InChIKey of [1-[12-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
The InChIKey is SLJVYCUVFRMVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O/c23-18-4-1-5-19(24)17(18)12-28-15-6-7-21(28)16-10-25-22(26-20(16)9-15)27-8-2-3-14(11-27)13-29/h1,4-5,10,14-15,21,29H,2-3,6-9,11-13H2.
What are the key properties of [1-[12-[(2,6-difluorophenyl)methyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]piperidin-3-yl]methanol?
[1-[12-[(2,6-difluorophenyl)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 400.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[12-[(2,6-difluorophenyl)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 110212932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).