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

C14H15FN2O — CID 141349649

IUPACN-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C14H15FN2O/c1-7(2)12(6-15)17-14(18)9-4-3-8-10(9)5-11-13(8)16-11/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyWNNSXDFLISVSEA-GFCCVEGCSA-N
MW246.28 g/mol
LogP2.82
Rot. Bonds4

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

N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141349649) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141349649
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC NameN-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESCC(C)[C@@H](CF)NC(=O)c1ccc2c3[nH]c-3cc1-2
InChIInChI=1S/C14H15FN2O/c1-7(2)12(6-15)17-14(18)9-4-3-8-10(9)5-11-13(8)16-11/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1
InChIKeyWNNSXDFLISVSEA-GFCCVEGCSA-N
XLogP2.82
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141349649) is N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is CC(C)[C@@H](CF)NC(=O)c1ccc2c3[nH]c-3cc1-2.
What is the InChIKey of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is WNNSXDFLISVSEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-7(2)12(6-15)17-14(18)9-4-3-8-10(9)5-11-13(8)16-11/h3-5,7,12,16H,6H2,1-2H3,(H,17,18)/t12-/m1/s1.
What are the key properties of N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 246.28 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-fluoro-3-methylbutan-2-yl]-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141349649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).