2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole

C26H21F2N5O2 — CID 122540223

IUPAC2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc(-c3ccc4nc5c(n4c3)N(c3ccccc3OC(F)F)CCC5)cc2)o1
InChIInChI=1S/C26H21F2N5O2/c1-16-30-31-24(34-16)18-10-8-17(9-11-18)19-12-13-23-29-20-5-4-14-32(25(20)33(23)15-19)21-6-2-3-7-22(21)35-26(27)28/h2-3,6-13,15,26H,4-5,14H2,1H3
InChIKeyLRSSUODUVVLJMO-UHFFFAOYSA-N
MW473.48 g/mol
LogP6.05
Rot. Bonds5

About 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole

2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 122540223) has the molecular formula C26H21F2N5O2 and a molecular weight of 473.48 g/mol. Its IUPAC name is 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID122540223
Molecular FormulaC26H21F2N5O2
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc(-c3ccc4nc5c(n4c3)N(c3ccccc3OC(F)F)CCC5)cc2)o1
InChIInChI=1S/C26H21F2N5O2/c1-16-30-31-24(34-16)18-10-8-17(9-11-18)19-12-13-23-29-20-5-4-14-32(25(20)33(23)15-19)21-6-2-3-7-22(21)35-26(27)28/h2-3,6-13,15,26H,4-5,14H2,1H3
InChIKeyLRSSUODUVVLJMO-UHFFFAOYSA-N
XLogP6.05
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

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CID 156012014

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole (CID 122540223) is 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(-c2ccc(-c3ccc4nc5c(n4c3)N(c3ccccc3OC(F)F)CCC5)cc2)o1.
What is the InChIKey of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is LRSSUODUVVLJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O2/c1-16-30-31-24(34-16)18-10-8-17(9-11-18)19-12-13-23-29-20-5-4-14-32(25(20)33(23)15-19)21-6-2-3-7-22(21)35-26(27)28/h2-3,6-13,15,26H,4-5,14H2,1H3.
What are the key properties of 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 473.48 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(difluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 122540223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).