3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C20H17F2NO2 — CID 90940123

IUPAC3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cc(F)cc(F)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H17F2NO2/c1-2-20(13-8-14(21)10-15(22)9-13)16-17(20)19(25)23(18(16)24)11-12-6-4-3-5-7-12/h3-10,24-25H,2,11H2,1H3
InChIKeyZRAWFOWHWQUGDA-UHFFFAOYSA-N
MW341.36 g/mol
LogP4.28
Rot. Bonds4

About 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 90940123) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID90940123
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cc(F)cc(F)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H17F2NO2/c1-2-20(13-8-14(21)10-15(22)9-13)16-17(20)19(25)23(18(16)24)11-12-6-4-3-5-7-12/h3-10,24-25H,2,11H2,1H3
InChIKeyZRAWFOWHWQUGDA-UHFFFAOYSA-N
XLogP4.28
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
4-[4-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 54338771
3-Hexyl-6-(3-nitrophenyl)-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91060313
(4R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
CID 91066655
(4S)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorophenyl)-4,7-dihydroisoindole-1,3-diol
CID 91159098
3-Benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91237343
6-(3-Aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91312947
2-[3-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91376210
2-[[2-[[4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl]methyl]cyclohexyl]methyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123522490
1-Benzyl-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)pyrrol-2-ol
CID 168869295
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 90940123) is 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCC1(c2cc(F)cc(F)c2)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is ZRAWFOWHWQUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2/c1-2-20(13-8-14(21)10-15(22)9-13)16-17(20)19(25)23(18(16)24)11-12-6-4-3-5-7-12/h3-10,24-25H,2,11H2,1H3.
What are the key properties of 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 341.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 90940123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).