1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol

C13H17FN2O — CID 129180719

IUPAC1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESC=Cc1cc2[nH]n(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C13H17FN2O/c1-5-9-6-10-12(8(2)11(9)14)16(15-10)7-13(3,4)17/h5-6,15,17H,1,7H2,2-4H3
InChIKeyWHYRQMMQKPLTKY-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol

1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (PubChem CID 129180719) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
PubChem CID129180719
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol
SMILESC=Cc1cc2[nH]n(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C13H17FN2O/c1-5-9-6-10-12(8(2)11(9)14)16(15-10)7-13(3,4)17/h5-6,15,17H,1,7H2,2-4H3
InChIKeyWHYRQMMQKPLTKY-UHFFFAOYSA-N
XLogP2.83
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol (CID 129180719) is 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is C=Cc1cc2[nH]n(CC(C)(C)O)c2c(C)c1F.
What is the InChIKey of 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
The InChIKey is WHYRQMMQKPLTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-5-9-6-10-12(8(2)11(9)14)16(15-10)7-13(3,4)17/h5-6,15,17H,1,7H2,2-4H3.
What are the key properties of 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol?
1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol has a molecular weight of 236.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyl-4-fluoro-5-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 129180719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).