4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

C16H8Br2F6N2O — CID 164680283

IUPAC4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESFC(F)(F)C12Nc3ccc(Br)cc3C(C(F)(F)F)(Nc3ccc(Br)cc31)O2
InChIInChI=1S/C16H8Br2F6N2O/c17-7-1-3-11-9(5-7)13(15(19,20)21)26-12-4-2-8(18)6-10(12)14(25-11,27-13)16(22,23)24/h1-6,25-26H
InChIKeyJPHGQJHQBGLAPL-UHFFFAOYSA-N
MW518.05 g/mol
LogP6.21
Rot. Bonds

About 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene

4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (PubChem CID 164680283) has the molecular formula C16H8Br2F6N2O and a molecular weight of 518.05 g/mol. Its IUPAC name is 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.

Molecular Properties

Compound Name4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
PubChem CID164680283
Molecular FormulaC16H8Br2F6N2O
Molecular Weight518.05 g/mol
Exact Mass515.89
IUPAC Name4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
SMILESFC(F)(F)C12Nc3ccc(Br)cc3C(C(F)(F)F)(Nc3ccc(Br)cc31)O2
InChIInChI=1S/C16H8Br2F6N2O/c17-7-1-3-11-9(5-7)13(15(19,20)21)26-12-4-2-8(18)6-10(12)14(25-11,27-13)16(22,23)24/h1-6,25-26H
InChIKeyJPHGQJHQBGLAPL-UHFFFAOYSA-N
XLogP6.21
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.05
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The IUPAC name of 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene (CID 164680283) is 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene.
What is the SMILES notation for 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The canonical SMILES for 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is FC(F)(F)C12Nc3ccc(Br)cc3C(C(F)(F)F)(Nc3ccc(Br)cc31)O2.
What is the InChIKey of 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
The InChIKey is JPHGQJHQBGLAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F6N2O/c17-7-1-3-11-9(5-7)13(15(19,20)21)26-12-4-2-8(18)6-10(12)14(25-11,27-13)16(22,23)24/h1-6,25-26H.
What are the key properties of 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene?
4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene has a molecular weight of 518.05 g/mol, XLogP of 6.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibromo-1,9-bis(trifluoromethyl)-17-oxa-8,16-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene is sourced from PubChem (CID 164680283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).