6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid

C25H28ClFN2O5 — CID 53316833

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)Oc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C25H28ClFN2O5/c1-13(2)34-23-15(9-14-7-6-8-18(26)20(14)27)10-16-21(31)17(24(32)33)11-29(22(16)28-23)19(12-30)25(3,4)5/h6-8,10-11,13,19,30H,9,12H2,1-5H3,(H,32,33)/t19-/m1/s1
InChIKeyGGSNEGWORLVPLT-LJQANCHMSA-N
MW490.96 g/mol
LogP4.84
Rot. Bonds7

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53316833) has the molecular formula C25H28ClFN2O5 and a molecular weight of 490.96 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid
PubChem CID53316833
Molecular FormulaC25H28ClFN2O5
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)Oc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C
InChIInChI=1S/C25H28ClFN2O5/c1-13(2)34-23-15(9-14-7-6-8-18(26)20(14)27)10-16-21(31)17(24(32)33)11-29(22(16)28-23)19(12-30)25(3,4)5/h6-8,10-11,13,19,30H,9,12H2,1-5H3,(H,32,33)/t19-/m1/s1
InChIKeyGGSNEGWORLVPLT-LJQANCHMSA-N
XLogP4.84
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid (CID 53316833) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid is CC(C)Oc1nc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)(C)C.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is GGSNEGWORLVPLT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClFN2O5/c1-13(2)34-23-15(9-14-7-6-8-18(26)20(14)27)10-16-21(31)17(24(32)33)11-29(22(16)28-23)19(12-30)25(3,4)5/h6-8,10-11,13,19,30H,9,12H2,1-5H3,(H,32,33)/t19-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 490.96 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxo-7-propan-2-yloxy-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53316833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).