6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H24ClFN2O5 — CID 53323450

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21
InChIInChI=1S/C23H24ClFN2O5/c1-3-4-7-15(12-28)27-11-17(23(30)31)20(29)16-10-14(22(32-2)26-21(16)27)9-13-6-5-8-18(24)19(13)25/h5-6,8,10-11,15,28H,3-4,7,9,12H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyOHDSXSPPYRNAHQ-HNNXBMFYSA-N
MW462.91 g/mol
LogP4.21
Rot. Bonds9

About 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53323450) has the molecular formula C23H24ClFN2O5 and a molecular weight of 462.91 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID53323450
Molecular FormulaC23H24ClFN2O5
Molecular Weight462.91 g/mol
Exact Mass462.14
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21
InChIInChI=1S/C23H24ClFN2O5/c1-3-4-7-15(12-28)27-11-17(23(30)31)20(29)16-10-14(22(32-2)26-21(16)27)9-13-6-5-8-18(24)19(13)25/h5-6,8,10-11,15,28H,3-4,7,9,12H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyOHDSXSPPYRNAHQ-HNNXBMFYSA-N
XLogP4.21
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.21
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-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53323450) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)nc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is OHDSXSPPYRNAHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24ClFN2O5/c1-3-4-7-15(12-28)27-11-17(23(30)31)20(29)16-10-14(22(32-2)26-21(16)27)9-13-6-5-8-18(24)19(13)25/h5-6,8,10-11,15,28H,3-4,7,9,12H2,1-2H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 462.91 g/mol, XLogP of 4.21, 9 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-hydroxyhexan-2-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53323450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).