ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C23H23F2N3O5 — CID 139562602

IUPACethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O
InChIInChI=1S/C23H23F2N3O5/c1-2-33-22(31)16-12-28(18-5-3-14(24)11-17(18)25)21-15(20(16)30)4-6-19(26-21)27-9-7-23(32,13-29)8-10-27/h3-6,11-12,29,32H,2,7-10,13H2,1H3
InChIKeyNYIUKSQIJGQLCK-UHFFFAOYSA-N
MW459.45 g/mol
LogP2.16
Rot. Bonds5

About ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 139562602) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID139562602
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Nameethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O
InChIInChI=1S/C23H23F2N3O5/c1-2-33-22(31)16-12-28(18-5-3-14(24)11-17(18)25)21-15(20(16)30)4-6-19(26-21)27-9-7-23(32,13-29)8-10-27/h3-6,11-12,29,32H,2,7-10,13H2,1H3
InChIKeyNYIUKSQIJGQLCK-UHFFFAOYSA-N
XLogP2.16
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601
1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-3-[2-(3-tricyclo[4.3.1.13,8]undecanyl)acetyl]-1,8-naphthyridin-4-one
CID 159746976
7-[4,4-bis(hydroxymethyl)piperidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 155051431
1-(3,5-difluoro-2-pyridinyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-N-(3,3,4,4,4-pentafluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 139367758
3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
CID 157358143
ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 19694997
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 10669529
ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
7-[(1S,6R,8S)-8-amino-3-azabicyclo[4.2.0]octan-3-yl]-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54083331
ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68990928
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 139543977

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 139562602) is ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is NYIUKSQIJGQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-2-33-22(31)16-12-28(18-5-3-14(24)11-17(18)25)21-15(20(16)30)4-6-19(26-21)27-9-7-23(32,13-29)8-10-27/h3-6,11-12,29,32H,2,7-10,13H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 139562602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).