3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

C22H23FN2O3 — CID 58452714

IUPAC3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H23FN2O3/c1-2-28-20-9-5-14(11-18(20)23)17(12-15-6-10-21(26)24-15)19-8-7-16(13-3-4-13)22(27)25-19/h5,7-9,11-13,15H,2-4,6,10H2,1H3,(H,24,26)(H,25,27)/b17-12+/t15-/m1/s1
InChIKeyYCVVKAIVKPFRHV-YHZJOHHESA-N
MW382.44 g/mol
LogP3.50
Rot. Bonds6

About 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one

3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (PubChem CID 58452714) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
PubChem CID58452714
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one
SMILESCCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F
InChIInChI=1S/C22H23FN2O3/c1-2-28-20-9-5-14(11-18(20)23)17(12-15-6-10-21(26)24-15)19-8-7-16(13-3-4-13)22(27)25-19/h5,7-9,11-13,15H,2-4,6,10H2,1H3,(H,24,26)(H,25,27)/b17-12+/t15-/m1/s1
InChIKeyYCVVKAIVKPFRHV-YHZJOHHESA-N
XLogP3.50
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one (CID 58452714) is 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is CCOc1ccc(/C(=C\[C@H]2CCC(=O)N2)c2ccc(C3CC3)c(=O)[nH]2)cc1F.
What is the InChIKey of 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
The InChIKey is YCVVKAIVKPFRHV-YHZJOHHESA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-2-28-20-9-5-14(11-18(20)23)17(12-15-6-10-21(26)24-15)19-8-7-16(13-3-4-13)22(27)25-19/h5,7-9,11-13,15H,2-4,6,10H2,1H3,(H,24,26)(H,25,27)/b17-12+/t15-/m1/s1.
What are the key properties of 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one?
3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one has a molecular weight of 382.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(E)-1-(4-ethoxy-3-fluorophenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 58452714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).