(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene

C11H15FN2 — CID 146594060

IUPAC(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene
SMILESCC[C@@H](C)N1C=N[C@@H]2C=C(F)C=C1C2
InChIInChI=1S/C11H15FN2/c1-3-8(2)14-7-13-10-4-9(12)5-11(14)6-10/h4-5,7-8,10H,3,6H2,1-2H3/t8-,10-/m1/s1
InChIKeyRYWUISCGOXTDGH-PSASIEDQSA-N
MW194.25 g/mol
LogP2.64
Rot. Bonds2

About (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene

(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene (PubChem CID 146594060) has the molecular formula C11H15FN2 and a molecular weight of 194.25 g/mol. Its IUPAC name is (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene.

Molecular Properties

Compound Name(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene
PubChem CID146594060
Molecular FormulaC11H15FN2
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene
SMILESCC[C@@H](C)N1C=N[C@@H]2C=C(F)C=C1C2
InChIInChI=1S/C11H15FN2/c1-3-8(2)14-7-13-10-4-9(12)5-11(14)6-10/h4-5,7-8,10H,3,6H2,1-2H3/t8-,10-/m1/s1
InChIKeyRYWUISCGOXTDGH-PSASIEDQSA-N
XLogP2.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene?
The IUPAC name of (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene (CID 146594060) is (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene.
What is the SMILES notation for (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene?
The canonical SMILES for (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene is CC[C@@H](C)N1C=N[C@@H]2C=C(F)C=C1C2.
What is the InChIKey of (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene?
The InChIKey is RYWUISCGOXTDGH-PSASIEDQSA-N. The full InChI is InChI=1S/C11H15FN2/c1-3-8(2)14-7-13-10-4-9(12)5-11(14)6-10/h4-5,7-8,10H,3,6H2,1-2H3/t8-,10-/m1/s1.
What are the key properties of (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene?
(5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene has a molecular weight of 194.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(2R)-butan-2-yl]-7-fluoro-2,4-diazabicyclo[3.3.1]nona-1(8),3,6-triene is sourced from PubChem (CID 146594060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).