3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C22H19F2N5O2 — CID 122538422

IUPAC3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C22H19F2N5O2/c1-30-19-9-6-13(12-26-19)15-7-8-18-27-16-10-11-25-20(21(16)29(18)28-15)14-4-2-3-5-17(14)31-22(23)24/h2-9,12,20,22,25H,10-11H2,1H3
InChIKeyYSILYRFJGUXKOF-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122538422) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122538422
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC Name3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1
InChIInChI=1S/C22H19F2N5O2/c1-30-19-9-6-13(12-26-19)15-7-8-18-27-16-10-11-25-20(21(16)29(18)28-15)14-4-2-3-5-17(14)31-22(23)24/h2-9,12,20,22,25H,10-11H2,1H3
InChIKeyYSILYRFJGUXKOF-UHFFFAOYSA-N
XLogP3.64
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122538422) is 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)F)NCC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is YSILYRFJGUXKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-30-19-9-6-13(12-26-19)15-7-8-18-27-16-10-11-25-20(21(16)29(18)28-15)14-4-2-3-5-17(14)31-22(23)24/h2-9,12,20,22,25H,10-11H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 423.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).