[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol

C22H18F2N4O2 — CID 134453414

IUPAC[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol
SMILESOCc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)30-19-4-2-1-3-15(19)18-9-10-20-26-17-8-7-16(27-21(17)28(18)20)13-5-6-14(12-29)25-11-13/h1-8,11,18,22,29H,9-10,12H2
InChIKeyNWMLMRVNIKXFMJ-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.12
Rot. Bonds5

About [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol

[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol (PubChem CID 134453414) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol
PubChem CID134453414
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol
SMILESOCc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C22H18F2N4O2/c23-22(24)30-19-4-2-1-3-15(19)18-9-10-20-26-17-8-7-16(27-21(17)28(18)20)13-5-6-14(12-29)25-11-13/h1-8,11,18,22,29H,9-10,12H2
InChIKeyNWMLMRVNIKXFMJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol?
The IUPAC name of [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol (CID 134453414) is [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol?
The canonical SMILES for [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol is OCc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol?
The InChIKey is NWMLMRVNIKXFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c23-22(24)30-19-4-2-1-3-15(19)18-9-10-20-26-17-8-7-16(27-21(17)28(18)20)13-5-6-14(12-29)25-11-13/h1-8,11,18,22,29H,9-10,12H2.
What are the key properties of [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol?
[5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol has a molecular weight of 408.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[2-(difluoromethoxy)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 134453414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).