4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one

C12H23FN2O2 — CID 129070063

IUPAC4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one
SMILESCCN1CCCCN(F)CCOC(C)(C)C1=O
InChIInChI=1S/C12H23FN2O2/c1-4-14-7-5-6-8-15(13)9-10-17-12(2,3)11(14)16/h4-10H2,1-3H3
InChIKeySTBVQNKXNFDAKV-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.61
Rot. Bonds1

About 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one

4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one (PubChem CID 129070063) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one.

Molecular Properties

Compound Name4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one
PubChem CID129070063
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one
SMILESCCN1CCCCN(F)CCOC(C)(C)C1=O
InChIInChI=1S/C12H23FN2O2/c1-4-14-7-5-6-8-15(13)9-10-17-12(2,3)11(14)16/h4-10H2,1-3H3
InChIKeySTBVQNKXNFDAKV-UHFFFAOYSA-N
XLogP1.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one?
The IUPAC name of 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one (CID 129070063) is 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one.
What is the SMILES notation for 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one?
The canonical SMILES for 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one is CCN1CCCCN(F)CCOC(C)(C)C1=O.
What is the InChIKey of 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one?
The InChIKey is STBVQNKXNFDAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-4-14-7-5-6-8-15(13)9-10-17-12(2,3)11(14)16/h4-10H2,1-3H3.
What are the key properties of 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one?
4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one has a molecular weight of 246.33 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-9-fluoro-2,2-dimethyl-1-oxa-4,9-diazacycloundecan-3-one is sourced from PubChem (CID 129070063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).