17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol

C24H12F5NO2 — CID 123242163

IUPAC17-(2,3,4,5,6-pentafluorophenyl)-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)c(F)c(F)c(F)c1F)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H12F5NO2/c25-17-18(26)20(28)22(21(29)19(17)27)30-23(31)15-13-9-5-1-2-6-10(9)14(16(15)24(30)32)12-8-4-3-7-11(12)13/h1-8,13-14,31-32H
InChIKeyWMVFWMUWWLYKEG-UHFFFAOYSA-N
MW441.36 g/mol
LogP5.57
Rot. Bonds1

About 17-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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 123242163) has the molecular formula C24H12F5NO2 and a molecular weight of 441.36 g/mol. Its IUPAC name is 17-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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 CID123242163
Molecular FormulaC24H12F5NO2
Molecular Weight441.36 g/mol
Exact Mass441.08
IUPAC Name17-(2,3,4,5,6-pentafluorophenyl)-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)c(F)c(F)c(F)c1F)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H12F5NO2/c25-17-18(26)20(28)22(21(29)19(17)27)30-23(31)15-13-9-5-1-2-6-10(9)14(16(15)24(30)32)12-8-4-3-7-11(12)13/h1-8,13-14,31-32H
InChIKeyWMVFWMUWWLYKEG-UHFFFAOYSA-N
XLogP5.57
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.36
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 17-(2,3,4,5,6-pentafluorophenyl)-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

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
17-(3,5-Difluorophenyl)-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 123298077
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
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
2-[3,5-Bis(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53872136
5-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-2-fluorobenzonitrile
CID 90687780
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.3.2.02,6]dodeca-2,5-diene-3,5-diol
CID 90701527
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90715851
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
(1S,7R)-4-(4-amino-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90737542
2-(3,4-Difluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90762354

Frequently Asked Questions

What is the IUPAC name of 17-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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 123242163) is 17-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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)c(F)c(F)c(F)c1F)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 17-(2,3,4,5,6-pentafluorophenyl)-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 WMVFWMUWWLYKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F5NO2/c25-17-18(26)20(28)22(21(29)19(17)27)30-23(31)15-13-9-5-1-2-6-10(9)14(16(15)24(30)32)12-8-4-3-7-11(12)13/h1-8,13-14,31-32H.
What are the key properties of 17-(2,3,4,5,6-pentafluorophenyl)-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-(2,3,4,5,6-pentafluorophenyl)-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 441.36 g/mol, XLogP of 5.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3,4,5,6-pentafluorophenyl)-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 123242163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).