6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H16ClFN4O3 — CID 167509509

IUPAC6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)c2nc(N3Cc4cccnc4C3)c(Cl)cc2c1=O
InChIInChI=1S/C23H16ClFN4O3/c24-17-8-15-20(30)16(23(31)32)11-28(9-13-4-1-2-6-18(13)25)21(15)27-22(17)29-10-14-5-3-7-26-19(14)12-29/h1-8,11H,9-10,12H2,(H,31,32)
InChIKeyQJYXPOUEMICIQV-UHFFFAOYSA-N
MW450.86 g/mol
LogP3.85
Rot. Bonds4

About 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 167509509) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID167509509
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)c2nc(N3Cc4cccnc4C3)c(Cl)cc2c1=O
InChIInChI=1S/C23H16ClFN4O3/c24-17-8-15-20(30)16(23(31)32)11-28(9-13-4-1-2-6-18(13)25)21(15)27-22(17)29-10-14-5-3-7-26-19(14)12-29/h1-8,11H,9-10,12H2,(H,31,32)
InChIKeyQJYXPOUEMICIQV-UHFFFAOYSA-N
XLogP3.85
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(4-pyridinyl)-
CID 5744078
1-[[5-[6-(Dimethylamino)-3-pyridinyl]-2-pyridinyl]methyl]-8-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46225042
1-[[4-(4-Methylimidazol-1-yl)phenyl]methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 46885942
Ethyl 1-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylate
CID 90683449
1-[(3-Chloro-2-fluorophenyl)methyl]-4-oxo-7-(4-quinolin-2-ylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 90683456
1-(2,4-Difluorophenyl)-7-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 137642416
6-Fluoro-4-oxo-7-(pyridin-4-yl)-1-vinyl-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 13309028
6-Fluoro-1-(2-fluoroethyl)-4-oxo-7-(pyridin-4-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 13503899
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 44338165
1-(2,4-difluorophenyl)-6-fluoro-7-[(3S)-3-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 45484666
1-(2,4-difluorophenyl)-6-fluoro-7-[(1S)-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl]-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 45484719
1-Cyclopropyl-6-fluoro-4-oxo-7-(pyridin-4-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 13503900

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 167509509) is 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(Cc2ccccc2F)c2nc(N3Cc4cccnc4C3)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QJYXPOUEMICIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c24-17-8-15-20(30)16(23(31)32)11-28(9-13-4-1-2-6-18(13)25)21(15)27-22(17)29-10-14-5-3-7-26-19(14)12-29/h1-8,11H,9-10,12H2,(H,31,32).
What are the key properties of 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 450.86 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-1-[(2-fluorophenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 167509509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).