1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C18H23FN4O3 — CID 54204524

IUPAC1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H23FN4O3/c1-9-13(20-5)8-22(9)16-12(19)6-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h6-7,9,13,20H,8H2,1-5H3,(H,25,26)/t9-,13+/m1/s1
InChIKeyPROPREMVOMRLMK-RNCFNFMXSA-N
MW362.41 g/mol
LogP1.79
Rot. Bonds3

About 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 54204524) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID54204524
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)[C@@H]1C
InChIInChI=1S/C18H23FN4O3/c1-9-13(20-5)8-22(9)16-12(19)6-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h6-7,9,13,20H,8H2,1-5H3,(H,25,26)/t9-,13+/m1/s1
InChIKeyPROPREMVOMRLMK-RNCFNFMXSA-N
XLogP1.79
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 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) is 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)[C@@H]1C.
What is the InChIKey of 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is PROPREMVOMRLMK-RNCFNFMXSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-9-13(20-5)8-22(9)16-12(19)6-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h6-7,9,13,20H,8H2,1-5H3,(H,25,26)/t9-,13+/m1/s1.
What are the key properties of 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 362.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54204524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).