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

C12H14FN3O — CID 129180475

IUPAC3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C#N)c1F
InChIInChI=1S/C12H14FN3O/c1-7-4-9-11(8(5-14)10(7)13)16(15-9)6-12(2,3)17/h4,15,17H,6H2,1-3H3
InChIKeyDMLRETHQHGLLOW-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.06
Rot. Bonds2

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

3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (PubChem CID 129180475) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
PubChem CID129180475
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile
SMILESCc1cc2[nH]n(CC(C)(C)O)c2c(C#N)c1F
InChIInChI=1S/C12H14FN3O/c1-7-4-9-11(8(5-14)10(7)13)16(15-9)6-12(2,3)17/h4,15,17H,6H2,1-3H3
InChIKeyDMLRETHQHGLLOW-UHFFFAOYSA-N
XLogP2.06
TPSA64.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The IUPAC name of 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile (CID 129180475) is 3-fluoro-8-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The canonical SMILES for 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is Cc1cc2[nH]n(CC(C)(C)O)c2c(C#N)c1F.
What is the InChIKey of 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
The InChIKey is DMLRETHQHGLLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-4-9-11(8(5-14)10(7)13)16(15-9)6-12(2,3)17/h4,15,17H,6H2,1-3H3.
What are the key properties of 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile?
3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile has a molecular weight of 235.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-(2-hydroxy-2-methylpropyl)-4-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene-2-carbonitrile is sourced from PubChem (CID 129180475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).