3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one

C31H31F4N3O4 — CID 157358143

IUPAC3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(O)C(F)(F)C3)ccc2c1=O
InChIInChI=1S/C31H31F4N3O4/c32-20-1-3-24(23(33)10-20)38-15-22(25(39)14-29-11-17-7-18(12-29)9-19(8-17)13-29)27(40)21-2-4-26(36-28(21)38)37-6-5-31(41,42)30(34,35)16-37/h1-4,10,15,17-19,41-42H,5-9,11-14,16H2
InChIKeyBIIDHWAEJGYVFY-UHFFFAOYSA-N
MW585.60 g/mol
LogP4.98
Rot. Bonds5

About 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one

3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one (PubChem CID 157358143) has the molecular formula C31H31F4N3O4 and a molecular weight of 585.60 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
PubChem CID157358143
Molecular FormulaC31H31F4N3O4
Molecular Weight585.60 g/mol
Exact Mass585.23
IUPAC Name3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(O)C(F)(F)C3)ccc2c1=O
InChIInChI=1S/C31H31F4N3O4/c32-20-1-3-24(23(33)10-20)38-15-22(25(39)14-29-11-17-7-18(12-29)9-19(8-17)13-29)27(40)21-2-4-26(36-28(21)38)37-6-5-31(41,42)30(34,35)16-37/h1-4,10,15,17-19,41-42H,5-9,11-14,16H2
InChIKeyBIIDHWAEJGYVFY-UHFFFAOYSA-N
XLogP4.98
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one
CID 157139102
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355066
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354933
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 139543977
N-(1-adamantyl)-1-(2,4-difluorophenyl)-4-oxo-7-(2-oxoazetidin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 139562568
1-(2,4-difluorophenyl)-7-(1-hydroxy-3-azabicyclo[4.1.0]heptan-3-yl)-4-oxo-N-(1,1,1-trifluorobutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 135354882
1-(2,4-difluorophenyl)-7-(3-fluoro-3-methylpyrrolidin-1-yl)-4-oxo-N-[2-(3-prop-2-enylcyclopentyl)ethyl]-1,8-naphthyridine-3-carboxamide
CID 155237207
1-(2,4-difluorophenyl)-7-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-3-[2-(3-methyl-3-bicyclo[3.3.1]nonanyl)acetyl]-1,8-naphthyridin-4-one
CID 157249794
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543998

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one?
The IUPAC name of 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) is 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one is O=C(CC12CC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(O)C(F)(F)C3)ccc2c1=O.
What is the InChIKey of 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one?
The InChIKey is BIIDHWAEJGYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O4/c32-20-1-3-24(23(33)10-20)38-15-22(25(39)14-29-11-17-7-18(12-29)9-19(8-17)13-29)27(40)21-2-4-26(36-28(21)38)37-6-5-31(41,42)30(34,35)16-37/h1-4,10,15,17-19,41-42H,5-9,11-14,16H2.
What are the key properties of 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one?
3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one has a molecular weight of 585.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)acetyl]-7-(3,3-difluoro-4,4-dihydroxypiperidin-1-yl)-1-(2,4-difluorophenyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 157358143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).