N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide

C21H24FN3O2 — CID 46040651

IUPACN-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C21H24FN3O2/c1-15(2)20(26)23-18-8-4-9-19(13-18)25-11-5-10-24(21(25)27)14-16-6-3-7-17(22)12-16/h3-4,6-9,12-13,15H,5,10-11,14H2,1-2H3,(H,23,26)
InChIKeyYKGVPSRPEDPDBY-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.25
Rot. Bonds5

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

N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide (PubChem CID 46040651) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide
PubChem CID46040651
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1
InChIInChI=1S/C21H24FN3O2/c1-15(2)20(26)23-18-8-4-9-19(13-18)25-11-5-10-24(21(25)27)14-16-6-3-7-17(22)12-16/h3-4,6-9,12-13,15H,5,10-11,14H2,1-2H3,(H,23,26)
InChIKeyYKGVPSRPEDPDBY-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide (CID 46040651) is N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(N2CCCN(Cc3cccc(F)c3)C2=O)c1.
What is the InChIKey of N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide?
The InChIKey is YKGVPSRPEDPDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-15(2)20(26)23-18-8-4-9-19(13-18)25-11-5-10-24(21(25)27)14-16-6-3-7-17(22)12-16/h3-4,6-9,12-13,15H,5,10-11,14H2,1-2H3,(H,23,26).
What are the key properties of N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide?
N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 369.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 46040651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).