2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

C26H24F2N2O2 — CID 122400799

IUPAC2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OCC(F)F)ccc21
InChIInChI=1S/C26H24F2N2O2/c1-16-6-8-22-19(10-16)12-29-15-30(22)13-20-11-18(7-9-23(20)29)25-17(2)4-3-5-21(25)26(31)32-14-24(27)28/h3-11,24H,12-15H2,1-2H3
InChIKeyONKPZEZVZHOELW-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.69
Rot. Bonds4

About 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate

2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (PubChem CID 122400799) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
PubChem CID122400799
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OCC(F)F)ccc21
InChIInChI=1S/C26H24F2N2O2/c1-16-6-8-22-19(10-16)12-29-15-30(22)13-20-11-18(7-9-23(20)29)25-17(2)4-3-5-21(25)26(31)32-14-24(27)28/h3-11,24H,12-15H2,1-2H3
InChIKeyONKPZEZVZHOELW-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The IUPAC name of 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate (CID 122400799) is 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate.
What is the SMILES notation for 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The canonical SMILES for 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is Cc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)OCC(F)F)ccc21.
What is the InChIKey of 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
The InChIKey is ONKPZEZVZHOELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c1-16-6-8-22-19(10-16)12-29-15-30(22)13-20-11-18(7-9-23(20)29)25-17(2)4-3-5-21(25)26(31)32-14-24(27)28/h3-11,24H,12-15H2,1-2H3.
What are the key properties of 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate?
2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate has a molecular weight of 434.49 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate is sourced from PubChem (CID 122400799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).