(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

About (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 54718795) has the molecular formula C21H27FN3O4+ and a molecular weight of 404.46 g/mol. Its IUPAC name is (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name	(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
PubChem CID	54718795
Molecular Formula	C21H27FN3O4+
Molecular Weight	404.46 g/mol
Exact Mass	404.20
IUPAC Name	(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
SMILES	C[C@H]1CCc2cc(F)cc3c(O)c(C(=O)NCCC[NH+]4CCOCC4)c(=O)n1c23
InChI	InChI=1S/C21H26FN3O4/c1-13-3-4-14-11-15(22)12-16-18(14)25(13)21(28)17(19(16)26)20(27)23-5-2-6-24-7-9-29-10-8-24/h11-13,26H,2-10H2,1H3,(H,23,27)/p+1/t13-/m0/s1
InChIKey	OVCYGCDRHBKEEP-ZDUSSCGKSA-O
XLogP	0.39
TPSA	85.00 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The IUPAC name of (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide (CID 54718795) is (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide.

What is the SMILES notation for (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The canonical SMILES for (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is C[C@H]1CCc2cc(F)cc3c(O)c(C(=O)NCCC[NH+]4CCOCC4)c(=O)n1c23.

What is the InChIKey of (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

The InChIKey is OVCYGCDRHBKEEP-ZDUSSCGKSA-O. The full InChI is InChI=1S/C21H26FN3O4/c1-13-3-4-14-11-15(22)12-16-18(14)25(13)21(28)17(19(16)26)20(27)23-5-2-6-24-7-9-29-10-8-24/h11-13,26H,2-10H2,1H3,(H,23,27)/p+1/t13-/m0/s1.

What are the key properties of (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide?

(12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-fluoro-4-hydroxy-12-methyl-N-(3-morpholin-4-ium-4-ylpropyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 54718795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).