2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride

C18H23ClFN3O4 — CID 54746842

IUPAC2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH2+]CCO)c(=O)n1c23.[Cl-]
InChIInChI=1S/C18H22FN3O4.ClH/c1-10-2-3-11-8-12(19)9-13-15(11)22(10)18(26)14(16(13)24)17(25)21-5-4-20-6-7-23;/h8-10,20,23-24H,2-7H2,1H3,(H,21,25);1H
InChIKeyGOZLJOPPYNWOOC-UHFFFAOYSA-N
MW399.85 g/mol
LogP-3.36
Rot. Bonds6

About 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride

2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride (PubChem CID 54746842) has the molecular formula C18H23ClFN3O4 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Name2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
PubChem CID54746842
Molecular FormulaC18H23ClFN3O4
Molecular Weight399.85 g/mol
Exact Mass399.14
IUPAC Name2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH2+]CCO)c(=O)n1c23.[Cl-]
InChIInChI=1S/C18H22FN3O4.ClH/c1-10-2-3-11-8-12(19)9-13-15(11)22(10)18(26)14(16(13)24)17(25)21-5-4-20-6-7-23;/h8-10,20,23-24H,2-7H2,1H3,(H,21,25);1H
InChIKeyGOZLJOPPYNWOOC-UHFFFAOYSA-N
XLogP-3.36
TPSA108.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 5-3.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride?
The IUPAC name of 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride (CID 54746842) is 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride?
The canonical SMILES for 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride is CC1CCc2cc(F)cc3c(O)c(C(=O)NCC[NH2+]CCO)c(=O)n1c23.[Cl-].
What is the InChIKey of 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride?
The InChIKey is GOZLJOPPYNWOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4.ClH/c1-10-2-3-11-8-12(19)9-13-15(11)22(10)18(26)14(16(13)24)17(25)21-5-4-20-6-7-23;/h8-10,20,23-24H,2-7H2,1H3,(H,21,25);1H.
What are the key properties of 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride?
2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride has a molecular weight of 399.85 g/mol, XLogP of -3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-fluoro-4-hydroxy-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carbonyl)amino]ethyl-(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 54746842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).