6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid

C24H24ClFN2O4 — CID 58334694

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn([C@H](CO)C2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C24H24ClFN2O4/c25-19-8-4-7-15(22(19)26)9-16-10-17-20(11-27-16)28(12-18(23(17)30)24(31)32)21(13-29)14-5-2-1-3-6-14/h4,7-8,10-12,14,21,29H,1-3,5-6,9,13H2,(H,31,32)/t21-/m1/s1
InChIKeyKKTQBZSJBIFNMA-OAQYLSRUSA-N
MW458.92 g/mol
LogP4.59
Rot. Bonds6

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 58334694) has the molecular formula C24H24ClFN2O4 and a molecular weight of 458.92 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID58334694
Molecular FormulaC24H24ClFN2O4
Molecular Weight458.92 g/mol
Exact Mass458.14
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn([C@H](CO)C2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C24H24ClFN2O4/c25-19-8-4-7-15(22(19)26)9-16-10-17-20(11-27-16)28(12-18(23(17)30)24(31)32)21(13-29)14-5-2-1-3-6-14/h4,7-8,10-12,14,21,29H,1-3,5-6,9,13H2,(H,31,32)/t21-/m1/s1
InChIKeyKKTQBZSJBIFNMA-OAQYLSRUSA-N
XLogP4.59
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 58334694) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is O=C(O)c1cn([C@H](CO)C2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is KKTQBZSJBIFNMA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24ClFN2O4/c25-19-8-4-7-15(22(19)26)9-16-10-17-20(11-27-16)28(12-18(23(17)30)24(31)32)21(13-29)14-5-2-1-3-6-14/h4,7-8,10-12,14,21,29H,1-3,5-6,9,13H2,(H,31,32)/t21-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 458.92 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).