7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C25H25FN6O5S — CID 146345715

About 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 146345715) has the molecular formula C25H25FN6O5S and a molecular weight of 540.58 g/mol. Its IUPAC name is 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 146345715
• Molecular Formula: C25H25FN6O5S
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.16
• IUPAC Name: 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCOCCNC(O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(-c3cccnc3)cs2)C1
• InChI: InChI=1S/C25H25FN6O5S/c1-2-37-7-6-28-23(34)15-10-31(11-15)22-18(26)8-16-20(33)17(24(35)36)12-32(21(16)30-22)25-29-19(13-38-25)14-4-3-5-27-9-14/h3-5,8-9,12-13,15,23,28,34H,2,6-7,10-11H2,1H3,(H,35,36)
• InChIKey: QMAGYFBFWAVTGT-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 142.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 146345715) is 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CCOCCNC(O)C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nc(-c3cccnc3)cs2)C1.

What is the InChIKey of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is QMAGYFBFWAVTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O5S/c1-2-37-7-6-28-23(34)15-10-31(11-15)22-18(26)8-16-20(33)17(24(35)36)12-32(21(16)30-22)25-29-19(13-38-25)14-4-3-5-27-9-14/h3-5,8-9,12-13,15,23,28,34H,2,6-7,10-11H2,1H3,(H,35,36).

What are the key properties of 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?

7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 540.58 g/mol, XLogP of 2.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-ethoxyethylamino)-hydroxymethyl]azetidin-1-yl]-6-fluoro-4-oxo-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 146345715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).