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

C25H24FN3O2 — CID 50814175

IUPACN-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
SMILESCc1cccc(CN2CCCN(c3cccc(C(=O)Nc4ccccc4F)c3)C2=O)c1
InChIInChI=1S/C25H24FN3O2/c1-18-7-4-8-19(15-18)17-28-13-6-14-29(25(28)31)21-10-5-9-20(16-21)24(30)27-23-12-3-2-11-22(23)26/h2-5,7-12,15-16H,6,13-14,17H2,1H3,(H,27,30)
InChIKeyLYZNJKKXVMFSMC-UHFFFAOYSA-N
MW417.48 g/mol
LogP5.22
Rot. Bonds5

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

N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide (PubChem CID 50814175) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
PubChem CID50814175
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC NameN-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
SMILESCc1cccc(CN2CCCN(c3cccc(C(=O)Nc4ccccc4F)c3)C2=O)c1
InChIInChI=1S/C25H24FN3O2/c1-18-7-4-8-19(15-18)17-28-13-6-14-29(25(28)31)21-10-5-9-20(16-21)24(30)27-23-12-3-2-11-22(23)26/h2-5,7-12,15-16H,6,13-14,17H2,1H3,(H,27,30)
InChIKeyLYZNJKKXVMFSMC-UHFFFAOYSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?
The IUPAC name of N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide (CID 50814175) is N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide is Cc1cccc(CN2CCCN(c3cccc(C(=O)Nc4ccccc4F)c3)C2=O)c1.
What is the InChIKey of N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?
The InChIKey is LYZNJKKXVMFSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2/c1-18-7-4-8-19(15-18)17-28-13-6-14-29(25(28)31)21-10-5-9-20(16-21)24(30)27-23-12-3-2-11-22(23)26/h2-5,7-12,15-16H,6,13-14,17H2,1H3,(H,27,30).
What are the key properties of N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide?
N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide has a molecular weight of 417.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide is sourced from PubChem (CID 50814175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).