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

C19H18FNO4 — CID 2941323

IUPAC3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)CC1N(c2ccc(F)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C19H18FNO4/c1-10(2)9-14-19-8-7-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-11(20)4-6-12/h3-8,13-16H,1,9H2,2H3,(H,23,24)
InChIKeyWOALJGRKQHMPHP-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.53
Rot. Bonds4

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

3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 2941323) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID2941323
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)CC1N(c2ccc(F)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C19H18FNO4/c1-10(2)9-14-19-8-7-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-11(20)4-6-12/h3-8,13-16H,1,9H2,2H3,(H,23,24)
InChIKeyWOALJGRKQHMPHP-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2942880
CID 2942880
CID 3154603
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CID 3243505
CID 3243505
CID 3236727
CID 3236727
CID 3237261
CID 3237261
CID 3360476
CID 3360476
CID 5389727
CID 5389727
CID 2947059
CID 2947059
CID 3154602
CID 3154602
CID 3154610
CID 3154610
CID 3242448
CID 3242448
CID 5158719
CID 5158719

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 2941323) is 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=C(C)CC1N(c2ccc(F)cc2)C(=O)C2C(C(=O)O)C3C=CC21O3.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is WOALJGRKQHMPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-10(2)9-14-19-8-7-13(25-19)15(18(23)24)16(19)17(22)21(14)12-5-3-11(20)4-6-12/h3-8,13-16H,1,9H2,2H3,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 2941323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).