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

C10H13FN2 — CID 144572093

IUPAC3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)c1cc2c(cc1F)[nH]n2C
InChIInChI=1S/C10H13FN2/c1-6(2)7-4-10-9(5-8(7)11)12-13(10)3/h4-6,12H,1-3H3
InChIKeyGKNRGDZIFDSXBC-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.77
Rot. Bonds1

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

3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 144572093) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID144572093
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)c1cc2c(cc1F)[nH]n2C
InChIInChI=1S/C10H13FN2/c1-6(2)7-4-10-9(5-8(7)11)12-13(10)3/h4-6,12H,1-3H3
InChIKeyGKNRGDZIFDSXBC-UHFFFAOYSA-N
XLogP2.77
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 144572093) is 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)c1cc2c(cc1F)[nH]n2C.
What is the InChIKey of 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is GKNRGDZIFDSXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2/c1-6(2)7-4-10-9(5-8(7)11)12-13(10)3/h4-6,12H,1-3H3.
What are the key properties of 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 180.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 144572093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).