10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

C23H19F3N2O — CID 11372854

IUPAC10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C(F)(F)F)c4)nc23)O1
InChIInChI=1S/C23H19F3N2O/c1-22(2)11-10-17-19-18(15-8-3-4-9-16(15)20(17)29-22)27-21(28-19)13-6-5-7-14(12-13)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,28)
InChIKeyIVNNIGUYKBZCMI-UHFFFAOYSA-N
MW396.41 g/mol
LogP6.51
Rot. Bonds1

About 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (PubChem CID 11372854) has the molecular formula C23H19F3N2O and a molecular weight of 396.41 g/mol. Its IUPAC name is 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.

Molecular Properties

Compound Name10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
PubChem CID11372854
Molecular FormulaC23H19F3N2O
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C(F)(F)F)c4)nc23)O1
InChIInChI=1S/C23H19F3N2O/c1-22(2)11-10-17-19-18(15-8-3-4-9-16(15)20(17)29-22)27-21(28-19)13-6-5-7-14(12-13)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,28)
InChIKeyIVNNIGUYKBZCMI-UHFFFAOYSA-N
XLogP6.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The IUPAC name of 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (CID 11372854) is 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.
What is the SMILES notation for 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The canonical SMILES for 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4cccc(C(F)(F)F)c4)nc23)O1.
What is the InChIKey of 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The InChIKey is IVNNIGUYKBZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O/c1-22(2)11-10-17-19-18(15-8-3-4-9-16(15)20(17)29-22)27-21(28-19)13-6-5-7-14(12-13)23(24,25)26/h3-9,12H,10-11H2,1-2H3,(H,27,28).
What are the key properties of 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene has a molecular weight of 396.41 g/mol, XLogP of 6.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-[3-(trifluoromethyl)phenyl]-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is sourced from PubChem (CID 11372854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).