3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C23H26FN3O3 — CID 93040104

IUPAC3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C23H26FN3O3/c24-19-7-1-5-17(13-19)16-26-10-4-11-27(23(26)29)20-8-2-6-18(14-20)22(28)25-15-21-9-3-12-30-21/h1-2,5-8,13-14,21H,3-4,9-12,15-16H2,(H,25,28)/t21-/m0/s1
InChIKeyUEKGOYJAGALNML-NRFANRHFSA-N
MW411.48 g/mol
LogP3.57
Rot. Bonds6

About 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93040104) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID93040104
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C23H26FN3O3/c24-19-7-1-5-17(13-19)16-26-10-4-11-27(23(26)29)20-8-2-6-18(14-20)22(28)25-15-21-9-3-12-30-21/h1-2,5-8,13-14,21H,3-4,9-12,15-16H2,(H,25,28)/t21-/m0/s1
InChIKeyUEKGOYJAGALNML-NRFANRHFSA-N
XLogP3.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93040104) is 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1.
What is the InChIKey of 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is UEKGOYJAGALNML-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-19-7-1-5-17(13-19)16-26-10-4-11-27(23(26)29)20-8-2-6-18(14-20)22(28)25-15-21-9-3-12-30-21/h1-2,5-8,13-14,21H,3-4,9-12,15-16H2,(H,25,28)/t21-/m0/s1.
What are the key properties of 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93040104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).