2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H17F2N3O4 — CID 176996397

IUPAC2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c([C@H]2c3ccccc3O[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H17F2N3O4/c1-32-22-12(6-7-13(25)20(22)26)18-11-4-2-3-5-17(11)33-23(18)15-10-16(30)19-14(29-15)8-9-28-21(19)24(27)31/h2-10,18,23H,1H3,(H2,27,31)(H,29,30)/t18-,23-/m1/s1
InChIKeyOQVCDKUPUNFHRD-WZONZLPQSA-N
MW449.41 g/mol
LogP3.57
Rot. Bonds4

About 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 176996397) has the molecular formula C24H17F2N3O4 and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID176996397
Molecular FormulaC24H17F2N3O4
Molecular Weight449.41 g/mol
Exact Mass449.12
IUPAC Name2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCOc1c([C@H]2c3ccccc3O[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F
InChIInChI=1S/C24H17F2N3O4/c1-32-22-12(6-7-13(25)20(22)26)18-11-4-2-3-5-17(11)33-23(18)15-10-16(30)19-14(29-15)8-9-28-21(19)24(27)31/h2-10,18,23H,1H3,(H2,27,31)(H,29,30)/t18-,23-/m1/s1
InChIKeyOQVCDKUPUNFHRD-WZONZLPQSA-N
XLogP3.57
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193271
2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085714
2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085430
2-[(1R,2R,5R)-2-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085739
2-[(3S,4R)-2-(3,4-difluoro-2-methoxyphenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085569
2-[(1S,2S,4R)-2-(3-chloro-4-fluoro-2-methoxyphenyl)-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085538
2-[(2S,3R,4R,5S)-3-(3-cyclopropyl-4-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996253
2-[3-(2-cyclopropyl-3,4-difluorophenyl)-5-methyloxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996323
2-[(2R,3S,4S,5R)-3-(2-cyclopropyl-3,4-difluorophenyl)-4-methoxy-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996343
2-[(1S,2S,4R)-2-(2-ethyl-3,4-difluorophenyl)-4-methylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192627
2-[(1S,2S,4S)-2-(2-ethyl-3,4-difluorophenyl)-4-methyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085513
3-(3,4-difluoro-2-methoxyphenyl)-7,7-difluorobicyclo[4.1.0]heptane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193345

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 176996397) is 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is COc1c([C@H]2c3ccccc3O[C@@H]2c2cc(=O)c3c(C(N)=O)nccc3[nH]2)ccc(F)c1F.
What is the InChIKey of 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is OQVCDKUPUNFHRD-WZONZLPQSA-N. The full InChI is InChI=1S/C24H17F2N3O4/c1-32-22-12(6-7-13(25)20(22)26)18-11-4-2-3-5-17(11)33-23(18)15-10-16(30)19-14(29-15)8-9-28-21(19)24(27)31/h2-10,18,23H,1H3,(H2,27,31)(H,29,30)/t18-,23-/m1/s1.
What are the key properties of 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 449.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 176996397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).