4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C11H18F2N4O3 — CID 123745333

IUPAC4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCNCCCONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C11H18F2N4O3/c1-14-3-2-4-20-16-9(18)7-5-11(12,13)8-6-17(7)10(19)15-8/h7-8,14H,2-6H2,1H3,(H,15,19)(H,16,18)
InChIKeyMKCLFPWXGSZAAO-UHFFFAOYSA-N
MW292.29 g/mol
LogP-0.55
Rot. Bonds6

About 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 123745333) has the molecular formula C11H18F2N4O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID123745333
Molecular FormulaC11H18F2N4O3
Molecular Weight292.29 g/mol
Exact Mass292.13
IUPAC Name4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCNCCCONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C11H18F2N4O3/c1-14-3-2-4-20-16-9(18)7-5-11(12,13)8-6-17(7)10(19)15-8/h7-8,14H,2-6H2,1H3,(H,15,19)(H,16,18)
InChIKeyMKCLFPWXGSZAAO-UHFFFAOYSA-N
XLogP-0.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 123745333) is 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CNCCCONC(=O)C1CC(F)(F)C2CN1C(=O)N2.
What is the InChIKey of 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is MKCLFPWXGSZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O3/c1-14-3-2-4-20-16-9(18)7-5-11(12,13)8-6-17(7)10(19)15-8/h7-8,14H,2-6H2,1H3,(H,15,19)(H,16,18).
What are the key properties of 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 292.29 g/mol, XLogP of -0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[3-(methylamino)propoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 123745333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).