N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

C22H23FN4O4 — CID 54748778

IUPACN-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C22H23FN4O4/c1-2-31-10-8-25-21(29)16-20(28)18-19-17(24-7-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-6,12,24,28H,2,7-11H2,1H3,(H,25,29)
InChIKeyVMKUBYALRJRWOO-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.02
Rot. Bonds7

About N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide

N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748778) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748778
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC NameN-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3
InChIInChI=1S/C22H23FN4O4/c1-2-31-10-8-25-21(29)16-20(28)18-19-17(24-7-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-6,12,24,28H,2,7-11H2,1H3,(H,25,29)
InChIKeyVMKUBYALRJRWOO-UHFFFAOYSA-N
XLogP2.02
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748778) is N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.
What is the SMILES notation for N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCN3.
What is the InChIKey of N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is VMKUBYALRJRWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-2-31-10-8-25-21(29)16-20(28)18-19-17(24-7-9-27(19)22(16)30)14(12-26-18)11-13-3-5-15(23)6-4-13/h3-6,12,24,28H,2,7-11H2,1H3,(H,25,29).
What are the key properties of N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is sourced from PubChem (CID 54748778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).