7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H23FN4O5 — CID 10366687

IUPAC7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-32-15-4-3-12(19(6-15)33-2)9-27-11-17(23(30)31)20(29)16-7-18(24)22(26-21(16)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyQGFZRGGGZVVSCL-KBPBESRZSA-N
MW454.46 g/mol
LogP1.85
Rot. Bonds6

About 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10366687) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10366687
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c(OC)c1
InChIInChI=1S/C23H23FN4O5/c1-32-15-4-3-12(19(6-15)33-2)9-27-11-17(23(30)31)20(29)16-7-18(24)22(26-21(16)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31)/t13-,14-/m0/s1
InChIKeyQGFZRGGGZVVSCL-KBPBESRZSA-N
XLogP1.85
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10366687) is 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4C[C@@H]5C[C@H]4CN5)nc32)c(OC)c1.
What is the InChIKey of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QGFZRGGGZVVSCL-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-32-15-4-3-12(19(6-15)33-2)9-27-11-17(23(30)31)20(29)16-7-18(24)22(26-21(16)27)28-10-13-5-14(28)8-25-13/h3-4,6-7,11,13-14,25H,5,8-10H2,1-2H3,(H,30,31)/t13-,14-/m0/s1.
What are the key properties of 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10366687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).