ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate

C23H30FN3O5 — CID 54692627

IUPACethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C23H30FN3O5/c1-4-32-23(30)26-11-9-25(10-12-26)21(17-7-5-6-8-18(17)24)20-19(28)15-16(2)27(22(20)29)13-14-31-3/h5-8,15,21,28H,4,9-14H2,1-3H3
InChIKeyBNWLBDLAPWHTRM-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.51
Rot. Bonds7

About ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate

ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 54692627) has the molecular formula C23H30FN3O5 and a molecular weight of 447.51 g/mol. Its IUPAC name is ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID54692627
Molecular FormulaC23H30FN3O5
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Nameethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C23H30FN3O5/c1-4-32-23(30)26-11-9-25(10-12-26)21(17-7-5-6-8-18(17)24)20-19(28)15-16(2)27(22(20)29)13-14-31-3/h5-8,15,21,28H,4,9-14H2,1-3H3
InChIKeyBNWLBDLAPWHTRM-UHFFFAOYSA-N
XLogP2.51
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 54692627) is ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccccc2F)c2c(O)cc(C)n(CCOC)c2=O)CC1.
What is the InChIKey of ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BNWLBDLAPWHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5/c1-4-32-23(30)26-11-9-25(10-12-26)21(17-7-5-6-8-18(17)24)20-19(28)15-16(2)27(22(20)29)13-14-31-3/h5-8,15,21,28H,4,9-14H2,1-3H3.
What are the key properties of ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-fluorophenyl)-[4-hydroxy-1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 54692627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).