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

C20H17BrFNO2 — CID 91237343

IUPAC3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cc(F)cc(Br)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H17BrFNO2/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
InChIKeyNOELYTSICSXJBO-UHFFFAOYSA-N
MW402.26 g/mol
LogP4.91
Rot. Bonds4

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

3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91237343) has the molecular formula C20H17BrFNO2 and a molecular weight of 402.26 g/mol. Its IUPAC name is 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91237343
Molecular FormulaC20H17BrFNO2
Molecular Weight402.26 g/mol
Exact Mass401.04
IUPAC Name3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCC1(c2cc(F)cc(Br)c2)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C20H17BrFNO2/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
InChIKeyNOELYTSICSXJBO-UHFFFAOYSA-N
XLogP4.91
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol with MolForge

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Related Compounds

3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
3-Benzyl-6-(3-bromophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90689864
1-[(3-Bromophenyl)methyl]-3,4-dimethylpyrrole-2,5-diol
CID 90846729
3-Benzyl-6-(3,5-dibromophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90999496
3-Benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91195614
6-(3-Aminophenyl)-3-benzyl-6-methyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91244100
3-Benzyl-6-(3-bromophenyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91267634
6-(3-Aminophenyl)-3-benzyl-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91344944
3-Benzyl-6-(3-bromophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91592391

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91237343) is 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCC1(c2cc(F)cc(Br)c2)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is NOELYTSICSXJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO2/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-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 402.26 g/mol, XLogP of 4.91, 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-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91237343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).