N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C12H12FN3O — CID 123482811

IUPACN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(CF)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H12FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3,5H2,1-2H3,(H,14,17)
InChIKeyBQJHUTJTBAWLFY-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.17
Rot. Bonds3

About N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 123482811) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID123482811
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC NameN-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)(CF)NC(=O)C1=C2C=C3CC3=C2N=N1
InChIInChI=1S/C12H12FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3,5H2,1-2H3,(H,14,17)
InChIKeyBQJHUTJTBAWLFY-UHFFFAOYSA-N
XLogP2.17
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 123482811) is N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)(CF)NC(=O)C1=C2C=C3CC3=C2N=N1.
What is the InChIKey of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is BQJHUTJTBAWLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-12(2,5-13)14-11(17)10-8-4-6-3-7(6)9(8)15-16-10/h4H,3,5H2,1-2H3,(H,14,17).
What are the key properties of N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 233.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-fluoro-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 123482811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).