N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C13H18F2N6O3 — CID 123181667

IUPACN-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCn1cncc1C(N)CONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C13H18F2N6O3/c1-20-6-17-3-9(20)7(16)5-24-19-11(22)8-2-13(14,15)10-4-21(8)12(23)18-10/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,23)(H,19,22)
InChIKeyVXPDAVLMRVZDOK-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.73
Rot. Bonds5

About N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 123181667) has the molecular formula C13H18F2N6O3 and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID123181667
Molecular FormulaC13H18F2N6O3
Molecular Weight344.32 g/mol
Exact Mass344.14
IUPAC NameN-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCn1cncc1C(N)CONC(=O)C1CC(F)(F)C2CN1C(=O)N2
InChIInChI=1S/C13H18F2N6O3/c1-20-6-17-3-9(20)7(16)5-24-19-11(22)8-2-13(14,15)10-4-21(8)12(23)18-10/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,23)(H,19,22)
InChIKeyVXPDAVLMRVZDOK-UHFFFAOYSA-N
XLogP-0.73
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 123181667) is N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is Cn1cncc1C(N)CONC(=O)C1CC(F)(F)C2CN1C(=O)N2.
What is the InChIKey of N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is VXPDAVLMRVZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6O3/c1-20-6-17-3-9(20)7(16)5-24-19-11(22)8-2-13(14,15)10-4-21(8)12(23)18-10/h3,6-8,10H,2,4-5,16H2,1H3,(H,18,23)(H,19,22).
What are the key properties of N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 344.32 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(3-methylimidazol-4-yl)ethoxy]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 123181667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).