17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol

C24H14F3NO2 — CID 123627757

IUPAC17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESOc1c2c(c(O)n1-c1c(F)cc(F)cc1F)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H14F3NO2/c25-11-9-16(26)22(17(27)10-11)28-23(29)20-18-12-5-1-2-6-13(12)19(21(20)24(28)30)15-8-4-3-7-14(15)18/h1-10,18-19,29-30H
InChIKeyMVXPMRDNJLZUTB-UHFFFAOYSA-N
MW405.38 g/mol
LogP5.29
Rot. Bonds1

About 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol

17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol (PubChem CID 123627757) has the molecular formula C24H14F3NO2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol.

Molecular Properties

Compound Name17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
PubChem CID123627757
Molecular FormulaC24H14F3NO2
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
SMILESOc1c2c(c(O)n1-c1c(F)cc(F)cc1F)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H14F3NO2/c25-11-9-16(26)22(17(27)10-11)28-23(29)20-18-12-5-1-2-6-13(12)19(21(20)24(28)30)15-8-4-3-7-14(15)18/h1-10,18-19,29-30H
InChIKeyMVXPMRDNJLZUTB-UHFFFAOYSA-N
XLogP5.29
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol with MolForge

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Related Compounds

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CID 91020802
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Frequently Asked Questions

What is the IUPAC name of 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The IUPAC name of 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol (CID 123627757) is 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol.
What is the SMILES notation for 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The canonical SMILES for 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol is Oc1c2c(c(O)n1-c1c(F)cc(F)cc1F)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
The InChIKey is MVXPMRDNJLZUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3NO2/c25-11-9-16(26)22(17(27)10-11)28-23(29)20-18-12-5-1-2-6-13(12)19(21(20)24(28)30)15-8-4-3-7-14(15)18/h1-10,18-19,29-30H.
What are the key properties of 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol?
17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol has a molecular weight of 405.38 g/mol, XLogP of 5.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,4,6-trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol is sourced from PubChem (CID 123627757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).