N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide

C13H14FN3O — CID 123705881

IUPACN-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)c1[nH]nc2c3cc-3cc12
InChIInChI=1S/C13H14FN3O/c1-6(2)10(5-14)15-13(18)12-9-4-7-3-8(7)11(9)16-17-12/h3-4,6,10H,5H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1
InChIKeyWDYGTENSDMMVQE-SNVBAGLBSA-N
MW247.27 g/mol
LogP2.27
Rot. Bonds4

About N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide

N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide (PubChem CID 123705881) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
PubChem CID123705881
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)c1[nH]nc2c3cc-3cc12
InChIInChI=1S/C13H14FN3O/c1-6(2)10(5-14)15-13(18)12-9-4-7-3-8(7)11(9)16-17-12/h3-4,6,10H,5H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1
InChIKeyWDYGTENSDMMVQE-SNVBAGLBSA-N
XLogP2.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide (CID 123705881) is N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide is CC(C)[C@@H](CF)NC(=O)c1[nH]nc2c3cc-3cc12.
What is the InChIKey of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
The InChIKey is WDYGTENSDMMVQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-6(2)10(5-14)15-13(18)12-9-4-7-3-8(7)11(9)16-17-12/h3-4,6,10H,5H2,1-2H3,(H,15,18)(H,16,17)/t10-/m1/s1.
What are the key properties of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide?
N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide has a molecular weight of 247.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(9),2,4,6-tetraene-7-carboxamide is sourced from PubChem (CID 123705881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).