7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

C18H23ClFN3O4 — CID 54696372

IUPAC7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCCNCCO)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
LogP1.09
Rot. Bonds6

About 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride

7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (PubChem CID 54696372) has the molecular formula C18H23ClFN3O4 and a molecular weight of 399.85 g/mol. Its IUPAC name is 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
PubChem CID54696372
Molecular FormulaC18H23ClFN3O4
Molecular Weight399.85 g/mol
Exact Mass399.14
IUPAC Name7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride
SMILESCC1CCc2cc(F)cc3c(O)c(C(=O)NCCNCCO)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
XLogP1.09
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The IUPAC name of 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride (CID 54696372) is 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride.
What is the SMILES notation for 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
The canonical SMILES for 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is CC1CCc2cc(F)cc3c(O)c(C(=O)NCCNCCO)c(=O)n1c23.Cl.
What is the InChIKey of 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
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 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride?
7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride has a molecular weight of 399.85 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-hydroxy-N-[2-(2-hydroxyethylamino)ethyl]-12-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide;hydrochloride is sourced from PubChem (CID 54696372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).