3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

C13H14FN3O — CID 129180535

IUPAC3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCc1cc2[nH]n(CC3(O)CCC3)c2c(C#N)c1F
InChIInChI=1S/C13H14FN3O/c1-8-5-10-12(9(6-15)11(8)14)17(16-10)7-13(18)3-2-4-13/h5,16,18H,2-4,7H2,1H3
InChIKeyCKXZHUDIUHZHOY-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.20
Rot. Bonds2

About 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile

3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (PubChem CID 129180535) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
PubChem CID129180535
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCc1cc2[nH]n(CC3(O)CCC3)c2c(C#N)c1F
InChIInChI=1S/C13H14FN3O/c1-8-5-10-12(9(6-15)11(8)14)17(16-10)7-13(18)3-2-4-13/h5,16,18H,2-4,7H2,1H3
InChIKeyCKXZHUDIUHZHOY-UHFFFAOYSA-N
XLogP2.20
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The IUPAC name of 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (CID 129180535) is 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.
What is the SMILES notation for 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The canonical SMILES for 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is Cc1cc2[nH]n(CC3(O)CCC3)c2c(C#N)c1F.
What is the InChIKey of 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The InChIKey is CKXZHUDIUHZHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-5-10-12(9(6-15)11(8)14)17(16-10)7-13(18)3-2-4-13/h5,16,18H,2-4,7H2,1H3.
What are the key properties of 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile has a molecular weight of 247.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-[(1-hydroxycyclobutyl)methyl]-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is sourced from PubChem (CID 129180535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).