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

C33H37F2N3O4 — CID 159746976

IUPAC1-(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
SMILESO=C(CC12CCC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O
InChIInChI=1S/C33H37F2N3O4/c34-23-1-3-27(26(35)14-23)38-18-25(28(40)17-32-6-5-20-11-21(15-32)13-22(12-20)16-32)30(41)24-2-4-29(36-31(24)38)37-9-7-33(42,19-39)8-10-37/h1-4,14,18,20-22,39,42H,5-13,15-17,19H2
InChIKeyNDDVIKBXWJVDOF-UHFFFAOYSA-N
MW577.67 g/mol
LogP5.17
Rot. Bonds6

About 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

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 (PubChem CID 159746976) has the molecular formula C33H37F2N3O4 and a molecular weight of 577.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159746976
Molecular FormulaC33H37F2N3O4
Molecular Weight577.67 g/mol
Exact Mass577.28
IUPAC Name1-(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
SMILESO=C(CC12CCC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O
InChIInChI=1S/C33H37F2N3O4/c34-23-1-3-27(26(35)14-23)38-18-25(28(40)17-32-6-5-20-11-21(15-32)13-22(12-20)16-32)30(41)24-2-4-29(36-31(24)38)37-9-7-33(42,19-39)8-10-37/h1-4,14,18,20-22,39,42H,5-13,15-17,19H2
InChIKeyNDDVIKBXWJVDOF-UHFFFAOYSA-N
XLogP5.17
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
ethyl 1-(2,4-difluorophenyl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562602
N-(1-adamantyl)-7-(aziridin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355002
1-(2,4-difluorophenyl)-7-(dimethylamino)-3-[2-(3-fluoro-1-adamantyl)acetyl]-1,8-naphthyridin-4-one
CID 157139102
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
methyl 4-[6-(1-adamantylcarbamoyl)-8-(2,4-difluorophenyl)-5-oxo-1,8-naphthyridin-2-yl]piperazine-1-carboxylate
CID 139543977
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)-1-(2,4-difluorophenyl)-4-oxo-7-(2-oxoazetidin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 139562568
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543998
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 1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 139562601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC12CCC3CC(CC(C3)C1)C2)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(O)(CO)CC3)ccc2c1=O.
What is the InChIKey of 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?
The InChIKey is NDDVIKBXWJVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N3O4/c34-23-1-3-27(26(35)14-23)38-18-25(28(40)17-32-6-5-20-11-21(15-32)13-22(12-20)16-32)30(41)24-2-4-29(36-31(24)38)37-9-7-33(42,19-39)8-10-37/h1-4,14,18,20-22,39,42H,5-13,15-17,19H2.
What are the key properties of 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?
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 has a molecular weight of 577.67 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159746976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).