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

C22H23FN4O4 — CID 54748783

IUPAC8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C22H23FN4O4/c1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t12-/m0/s1
InChIKeyCYRLLPOEEKAQML-LBPRGKRZSA-N
MW426.45 g/mol
LogP1.76
Rot. Bonds5

About 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (PubChem CID 54748783) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
PubChem CID54748783
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide
SMILESC[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3
InChIInChI=1S/C22H23FN4O4/c1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t12-/m0/s1
InChIKeyCYRLLPOEEKAQML-LBPRGKRZSA-N
XLogP1.76
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.76
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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide (CID 54748783) is 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide is C[C@@H](CO)NC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CCCN3.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide?
The InChIKey is CYRLLPOEEKAQML-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-12(11-28)26-21(30)16-20(29)18-19-17(24-7-2-8-27(19)22(16)31)14(10-25-18)9-13-3-5-15(23)6-4-13/h3-6,10,12,24,28-29H,2,7-9,11H2,1H3,(H,26,30)/t12-/m0/s1.
What are the key properties of 8-[(4-fluorophenyl)methyl]-4-hydroxy-N-[(2S)-1-hydroxypropan-2-yl]-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-[(2S)-1-hydroxypropan-2-yl]-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 426.45 g/mol, XLogP of 1.76, 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-[(2S)-1-hydroxypropan-2-yl]-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 54748783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).