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

C30H31F2N3O4 — CID 157249794

IUPAC1-(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
SMILESCC1(CC(=O)c2cn(-c3ccc(F)cc3F)c3nc(N4C[C@@H](O)CC4=O)ccc3c2=O)CC2CCCC(C2)C1
InChIInChI=1S/C30H31F2N3O4/c1-30(12-17-3-2-4-18(9-17)13-30)14-25(37)22-16-34(24-7-5-19(31)10-23(24)32)29-21(28(22)39)6-8-26(33-29)35-15-20(36)11-27(35)38/h5-8,10,16-18,20,36H,2-4,9,11-15H2,1H3/t17?,18?,20-,30?/m0/s1
InChIKeyAWFBJXIFXHOKFZ-JMFYASLVSA-N
MW535.59 g/mol
LogP4.94
Rot. Bonds5

About 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

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 (PubChem CID 157249794) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157249794
Molecular FormulaC30H31F2N3O4
Molecular Weight535.59 g/mol
Exact Mass535.23
IUPAC Name1-(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
SMILESCC1(CC(=O)c2cn(-c3ccc(F)cc3F)c3nc(N4C[C@@H](O)CC4=O)ccc3c2=O)CC2CCCC(C2)C1
InChIInChI=1S/C30H31F2N3O4/c1-30(12-17-3-2-4-18(9-17)13-30)14-25(37)22-16-34(24-7-5-19(31)10-23(24)32)29-21(28(22)39)6-8-26(33-29)35-15-20(36)11-27(35)38/h5-8,10,16-18,20,36H,2-4,9,11-15H2,1H3/t17?,18?,20-,30?/m0/s1
InChIKeyAWFBJXIFXHOKFZ-JMFYASLVSA-N
XLogP4.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
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
1-(3,5-difluoro-2-pyridinyl)-N-[(2S)-1-fluoropropan-2-yl]-7-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 155236427
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-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135354933
1-(3,5-difluoro-2-pyridinyl)-7-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-4-oxo-N-[1-(trifluoromethyl)cyclopentyl]-1,8-naphthyridine-3-carboxamide
CID 134181905
N-(1-adamantyl)-7-(3-cyanopiperidin-1-yl)-1-(2,4-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxamide
CID 139543998
1-(3,5-difluoro-2-pyridinyl)-7-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1,8-naphthyridine-3-carboxamide
CID 134181761
1-(3,5-difluoro-2-pyridinyl)-N-(3-fluorobut-3-enyl)-7-[(4S)-4-hydroxy-2-oxopyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 134181765
N-(1-adamantyl)-1-(2,4-difluorophenyl)-7-morpholin-4-yl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 135355066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CC(=O)c2cn(-c3ccc(F)cc3F)c3nc(N4C[C@@H](O)CC4=O)ccc3c2=O)CC2CCCC(C2)C1.
What is the InChIKey of 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?
The InChIKey is AWFBJXIFXHOKFZ-JMFYASLVSA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-30(12-17-3-2-4-18(9-17)13-30)14-25(37)22-16-34(24-7-5-19(31)10-23(24)32)29-21(28(22)39)6-8-26(33-29)35-15-20(36)11-27(35)38/h5-8,10,16-18,20,36H,2-4,9,11-15H2,1H3/t17?,18?,20-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 535.59 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157249794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).