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

C22H21FN4O5 — CID 54748779

IUPAC4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(=O)N1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C22H21FN4O5/c1-12(29)26-7-8-27-19-17(20(30)16(22(27)32)21(31)24-6-9-28)25-11-14(18(19)26)10-13-2-4-15(23)5-3-13/h2-5,11,28,30H,6-10H2,1H3,(H,24,31)
InChIKeyBEHWPIIGAOVBCS-UHFFFAOYSA-N
MW440.43 g/mol
LogP0.92
Rot. Bonds5

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

4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (PubChem CID 54748779) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide.

Molecular Properties

Compound Name4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
PubChem CID54748779
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide
SMILESCC(=O)N1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32
InChIInChI=1S/C22H21FN4O5/c1-12(29)26-7-8-27-19-17(20(30)16(22(27)32)21(31)24-6-9-28)25-11-14(18(19)26)10-13-2-4-15(23)5-3-13/h2-5,11,28,30H,6-10H2,1H3,(H,24,31)
InChIKeyBEHWPIIGAOVBCS-UHFFFAOYSA-N
XLogP0.92
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The IUPAC name of 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide (CID 54748779) is 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-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 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The canonical SMILES for 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide is CC(=O)N1CCn2c(=O)c(C(=O)NCCO)c(O)c3ncc(Cc4ccc(F)cc4)c1c32.
What is the InChIKey of 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
The InChIKey is BEHWPIIGAOVBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-12(29)26-7-8-27-19-17(20(30)16(22(27)32)21(31)24-6-9-28)25-11-14(18(19)26)10-13-2-4-15(23)5-3-13/h2-5,11,28,30H,6-10H2,1H3,(H,24,31).
What are the key properties of 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-12-oxo-1,4,8-triazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide?
4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-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 440.43 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-(2-hydroxyethyl)-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 54748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).