1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol

C13H15FN2O — CID 129180537

IUPAC1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol
SMILESCc1cc2c(c(C)c1F)n1n2C1C1(O)CCC1
InChIInChI=1S/C13H15FN2O/c1-7-6-9-11(8(2)10(7)14)16-12(15(9)16)13(17)4-3-5-13/h6,12,17H,3-5H2,1-2H3
InChIKeyCNEUVBSVKIVELC-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.47
Rot. Bonds1

About 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol

1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol (PubChem CID 129180537) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol
PubChem CID129180537
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol
SMILESCc1cc2c(c(C)c1F)n1n2C1C1(O)CCC1
InChIInChI=1S/C13H15FN2O/c1-7-6-9-11(8(2)10(7)14)16-12(15(9)16)13(17)4-3-5-13/h6,12,17H,3-5H2,1-2H3
InChIKeyCNEUVBSVKIVELC-UHFFFAOYSA-N
XLogP2.47
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol?
The IUPAC name of 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol (CID 129180537) is 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol.
What is the SMILES notation for 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol?
The canonical SMILES for 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol is Cc1cc2c(c(C)c1F)n1n2C1C1(O)CCC1.
What is the InChIKey of 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol?
The InChIKey is CNEUVBSVKIVELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-7-6-9-11(8(2)10(7)14)16-12(15(9)16)13(17)4-3-5-13/h6,12,17H,3-5H2,1-2H3.
What are the key properties of 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol?
1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol has a molecular weight of 234.27 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2,4-dimethyl-7,9-diazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)cyclobutan-1-ol is sourced from PubChem (CID 129180537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).