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

C24H15F2NO2 — CID 123298077

IUPAC17-(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
SMILESOc1c2c(c(O)n1-c1cc(F)cc(F)c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H15F2NO2/c25-12-9-13(26)11-14(10-12)27-23(28)21-19-15-5-1-2-6-16(15)20(22(21)24(27)29)18-8-4-3-7-17(18)19/h1-11,19-20,28-29H
InChIKeyKPNFBKOUUXIMBC-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.15
Rot. Bonds1

About 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

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 (PubChem CID 123298077) has the molecular formula C24H15F2NO2 and a molecular weight of 387.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-(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
PubChem CID123298077
Molecular FormulaC24H15F2NO2
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name17-(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
SMILESOc1c2c(c(O)n1-c1cc(F)cc(F)c1)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C24H15F2NO2/c25-12-9-13(26)11-14(10-12)27-23(28)21-19-15-5-1-2-6-16(15)20(22(21)24(27)29)18-8-4-3-7-17(18)19/h1-11,19-20,28-29H
InChIKeyKPNFBKOUUXIMBC-UHFFFAOYSA-N
XLogP5.15
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
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
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,7S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
CID 90705193
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1c2c(c(O)n1-c1cc(F)cc(F)c1)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is KPNFBKOUUXIMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2NO2/c25-12-9-13(26)11-14(10-12)27-23(28)21-19-15-5-1-2-6-16(15)20(22(21)24(27)29)18-8-4-3-7-17(18)19/h1-11,19-20,28-29H.
What are the key properties of 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?
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 has a molecular weight of 387.39 g/mol, XLogP of 5.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123298077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).