1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one

C28H28F3N3O2 — CID 157139102

IUPAC1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one
SMILESCN(C)c1ccc2c(=O)c(C(=O)CC34CC5CC(CC(F)(C5)C3)C4)cn(-c3ccc(F)cc3F)c2n1
InChIInChI=1S/C28H28F3N3O2/c1-33(2)24-6-4-19-25(36)20(14-34(26(19)32-24)22-5-3-18(29)8-21(22)30)23(35)13-27-9-16-7-17(10-27)12-28(31,11-16)15-27/h3-6,8,14,16-17H,7,9-13,15H2,1-2H3
InChIKeyAJZCKGHOWVOUCM-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.61
Rot. Bonds5

About 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one

1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one (PubChem CID 157139102) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one
PubChem CID157139102
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one
SMILESCN(C)c1ccc2c(=O)c(C(=O)CC34CC5CC(CC(F)(C5)C3)C4)cn(-c3ccc(F)cc3F)c2n1
InChIInChI=1S/C28H28F3N3O2/c1-33(2)24-6-4-19-25(36)20(14-34(26(19)32-24)22-5-3-18(29)8-21(22)30)23(35)13-27-9-16-7-17(10-27)12-28(31,11-16)15-27/h3-6,8,14,16-17H,7,9-13,15H2,1-2H3
InChIKeyAJZCKGHOWVOUCM-UHFFFAOYSA-N
XLogP5.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(7R)-1,7-difluoro-5-methyl-5-tricyclo[5.2.1.03,9]decanyl]-1-(2,4-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155051256
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)-4-oxo-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]-1,8-naphthyridine-3-carboxamide
CID 135354804
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
1-(2-chloro-4-fluorophenyl)-N-(4,4-difluoro-1-adamantyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543989
1-(2,4-difluorophenyl)-7-[methyl(methylsulfonyl)amino]-N-(5-methyl-5-tricyclo[5.2.1.03,9]decanyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155051328
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one?
The IUPAC name of 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one (CID 157139102) is 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one is CN(C)c1ccc2c(=O)c(C(=O)CC34CC5CC(CC(F)(C5)C3)C4)cn(-c3ccc(F)cc3F)c2n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one?
The InChIKey is AJZCKGHOWVOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-33(2)24-6-4-19-25(36)20(14-34(26(19)32-24)22-5-3-18(29)8-21(22)30)23(35)13-27-9-16-7-17(10-27)12-28(31,11-16)15-27/h3-6,8,14,16-17H,7,9-13,15H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one?
1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one has a molecular weight of 495.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one is sourced from PubChem (CID 157139102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).