(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione

C7H9FN2O2 — CID 131190565

IUPAC(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCC1C[C@@H]2NC(=O)NC(=O)[C@]12F
InChIInChI=1S/C7H9FN2O2/c1-3-2-4-7(3,8)5(11)10-6(12)9-4/h3-4H,2H2,1H3,(H2,9,10,11,12)/t3?,4-,7-/m0/s1
InChIKeyACYPUBIBOKVMAA-OUJHHPFISA-N
MW172.16 g/mol
LogP-0.06
Rot. Bonds

About (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione

(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione (PubChem CID 131190565) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione.

Molecular Properties

Compound Name(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
PubChem CID131190565
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione
SMILESCC1C[C@@H]2NC(=O)NC(=O)[C@]12F
InChIInChI=1S/C7H9FN2O2/c1-3-2-4-7(3,8)5(11)10-6(12)9-4/h3-4H,2H2,1H3,(H2,9,10,11,12)/t3?,4-,7-/m0/s1
InChIKeyACYPUBIBOKVMAA-OUJHHPFISA-N
XLogP-0.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The IUPAC name of (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione (CID 131190565) is (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione.
What is the SMILES notation for (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The canonical SMILES for (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione is CC1C[C@@H]2NC(=O)NC(=O)[C@]12F.
What is the InChIKey of (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
The InChIKey is ACYPUBIBOKVMAA-OUJHHPFISA-N. The full InChI is InChI=1S/C7H9FN2O2/c1-3-2-4-7(3,8)5(11)10-6(12)9-4/h3-4H,2H2,1H3,(H2,9,10,11,12)/t3?,4-,7-/m0/s1.
What are the key properties of (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione?
(1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione has a molecular weight of 172.16 g/mol, XLogP of -0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-fluoro-7-methyl-2,4-diazabicyclo[4.2.0]octane-3,5-dione is sourced from PubChem (CID 131190565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).