sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C19H25FN4NaO3+ — CID 45028410

IUPACsodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H](C)N1.[Na+]
InChIInChI=1S/C19H25FN4O3.Na/c1-10-7-23(8-11(2)21-10)17-14(20)6-12-15(25)13(18(26)27)9-24(16(12)22-17)19(3,4)5;/h6,9-11,21H,7-8H2,1-5H3,(H,26,27);/q;+1/t10-,11+;
InChIKeyMUZUBXRSTQEZSZ-NJJJQDLFSA-N
MW399.42 g/mol
LogP-0.82
Rot. Bonds2

About sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 45028410) has the molecular formula C19H25FN4NaO3+ and a molecular weight of 399.42 g/mol. Its IUPAC name is sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Namesodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID45028410
Molecular FormulaC19H25FN4NaO3+
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Namesodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H](C)N1.[Na+]
InChIInChI=1S/C19H25FN4O3.Na/c1-10-7-23(8-11(2)21-10)17-14(20)6-12-15(25)13(18(26)27)9-24(16(12)22-17)19(3,4)5;/h6,9-11,21H,7-8H2,1-5H3,(H,26,27);/q;+1/t10-,11+;
InChIKeyMUZUBXRSTQEZSZ-NJJJQDLFSA-N
XLogP-0.82
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 3072819
7-(3-amino-2-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15189052
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10450409
1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54204524
1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 23125664
1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14612516
7-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54148576
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862072
1-tert-butyl-6-fluoro-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 59439208
1-(3,5-difluoro-2-pyridinyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 134346790
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
7-(3-amino-4-methylpyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 57248114

Frequently Asked Questions

What is the IUPAC name of sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 45028410) is sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@H](C)N1.[Na+].
What is the InChIKey of sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is MUZUBXRSTQEZSZ-NJJJQDLFSA-N. The full InChI is InChI=1S/C19H25FN4O3.Na/c1-10-7-23(8-11(2)21-10)17-14(20)6-12-15(25)13(18(26)27)9-24(16(12)22-17)19(3,4)5;/h6,9-11,21H,7-8H2,1-5H3,(H,26,27);/q;+1/t10-,11+;.
What are the key properties of sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 399.42 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 45028410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).