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

C25H26ClFN2O4 — CID 58334753

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn([C@H](CO)CC2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C25H26ClFN2O4/c26-21-8-4-7-16(23(21)27)10-17-11-19-22(12-28-17)29(13-20(24(19)31)25(32)33)18(14-30)9-15-5-2-1-3-6-15/h4,7-8,11-13,15,18,30H,1-3,5-6,9-10,14H2,(H,32,33)/t18-/m0/s1
InChIKeyCBOZXYKNMAQLOQ-SFHVURJKSA-N
MW472.94 g/mol
LogP4.98
Rot. Bonds7

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 58334753) has the molecular formula C25H26ClFN2O4 and a molecular weight of 472.94 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID58334753
Molecular FormulaC25H26ClFN2O4
Molecular Weight472.94 g/mol
Exact Mass472.16
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn([C@H](CO)CC2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C25H26ClFN2O4/c26-21-8-4-7-16(23(21)27)10-17-11-19-22(12-28-17)29(13-20(24(19)31)25(32)33)18(14-30)9-15-5-2-1-3-6-15/h4,7-8,11-13,15,18,30H,1-3,5-6,9-10,14H2,(H,32,33)/t18-/m0/s1
InChIKeyCBOZXYKNMAQLOQ-SFHVURJKSA-N
XLogP4.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.98
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-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 58334753) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is O=C(O)c1cn([C@H](CO)CC2CCCCC2)c2cnc(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is CBOZXYKNMAQLOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c26-21-8-4-7-16(23(21)27)10-17-11-19-22(12-28-17)29(13-20(24(19)31)25(32)33)18(14-30)9-15-5-2-1-3-6-15/h4,7-8,11-13,15,18,30H,1-3,5-6,9-10,14H2,(H,32,33)/t18-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 472.94 g/mol, XLogP of 4.98, 7 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-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).