ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate

C18H17FN2O3 — CID 68830477

IUPACethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1CCc1ncccc1F
InChIInChI=1S/C18H17FN2O3/c1-2-24-18(23)16-12-6-3-4-7-13(12)17(22)21(16)11-9-15-14(19)8-5-10-20-15/h3-8,10,16H,2,9,11H2,1H3
InChIKeyWDDPIHSQMPFTHO-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate

ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 68830477) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate
PubChem CID68830477
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Nameethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCCOC(=O)C1c2ccccc2C(=O)N1CCc1ncccc1F
InChIInChI=1S/C18H17FN2O3/c1-2-24-18(23)16-12-6-3-4-7-13(12)17(22)21(16)11-9-15-14(19)8-5-10-20-15/h3-8,10,16H,2,9,11H2,1H3
InChIKeyWDDPIHSQMPFTHO-UHFFFAOYSA-N
XLogP2.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate (CID 68830477) is ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate is CCOC(=O)C1c2ccccc2C(=O)N1CCc1ncccc1F.
What is the InChIKey of ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is WDDPIHSQMPFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-2-24-18(23)16-12-6-3-4-7-13(12)17(22)21(16)11-9-15-14(19)8-5-10-20-15/h3-8,10,16H,2,9,11H2,1H3.
What are the key properties of ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate?
ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluoro-2-pyridinyl)ethyl]-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 68830477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).