3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C16H13ClFNO4 — CID 3157614

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(Cc4c(F)cccc4Cl)C(=O)C13)O2
InChIInChI=1S/C16H13ClFNO4/c17-9-2-1-3-10(18)8(9)6-19-7-16-5-4-11(23-16)12(15(21)22)13(16)14(19)20/h1-5,11-13H,6-7H2,(H,21,22)
InChIKeySOIQCTCZLBBALQ-UHFFFAOYSA-N
MW337.73 g/mol
LogP1.85
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3157614) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3157614
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(Cc4c(F)cccc4Cl)C(=O)C13)O2
InChIInChI=1S/C16H13ClFNO4/c17-9-2-1-3-10(18)8(9)6-19-7-16-5-4-11(23-16)12(15(21)22)13(16)14(19)20/h1-5,11-13H,6-7H2,(H,21,22)
InChIKeySOIQCTCZLBBALQ-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3157614) is 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(Cc4c(F)cccc4Cl)C(=O)C13)O2.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SOIQCTCZLBBALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c17-9-2-1-3-10(18)8(9)6-19-7-16-5-4-11(23-16)12(15(21)22)13(16)14(19)20/h1-5,11-13H,6-7H2,(H,21,22).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 337.73 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3157614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).