8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

C21H21FN4O4 — CID 54748781

IUPAC8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESO=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C21H21FN4O4/c22-14-4-2-12(3-5-14)10-13-11-25-17-18-16(13)23-6-1-8-26(18)21(30)15(19(17)28)20(29)24-7-9-27/h2-5,11,23,27-28H,1,6-10H2,(H,24,29)
InChIKeyODFHRZKMYCVWBL-UHFFFAOYSA-N
MW412.42 g/mol
LogP1.37
Rot. Bonds5

About 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide

8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 54748781) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID54748781
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESO=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C21H21FN4O4/c22-14-4-2-12(3-5-14)10-13-11-25-17-18-16(13)23-6-1-8-26(18)21(30)15(19(17)28)20(29)24-7-9-27/h2-5,11,23,27-28H,1,6-10H2,(H,24,29)
InChIKeyODFHRZKMYCVWBL-UHFFFAOYSA-N
XLogP1.37
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 54748781) is 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is O=C(NCCO)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is ODFHRZKMYCVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c22-14-4-2-12(3-5-14)10-13-11-25-17-18-16(13)23-6-1-8-26(18)21(30)15(19(17)28)20(29)24-7-9-27/h2-5,11,23,27-28H,1,6-10H2,(H,24,29).
What are the key properties of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide has a molecular weight of 412.42 g/mol, XLogP of 1.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is sourced from PubChem (CID 54748781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).