3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide

C26H26FN3O3 — CID 93040108

IUPAC3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
SMILESC[C@H](O)c1cccc(NC(=O)c2cccc(N3CCCN(Cc4ccc(F)cc4)C3=O)c2)c1
InChIInChI=1S/C26H26FN3O3/c1-18(31)20-5-2-7-23(15-20)28-25(32)21-6-3-8-24(16-21)30-14-4-13-29(26(30)33)17-19-9-11-22(27)12-10-19/h2-3,5-12,15-16,18,31H,4,13-14,17H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyVFLIVNPVIGJGPR-SFHVURJKSA-N
MW447.51 g/mol
LogP4.96
Rot. Bonds6

About 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide

3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide (PubChem CID 93040108) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
PubChem CID93040108
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide
SMILESC[C@H](O)c1cccc(NC(=O)c2cccc(N3CCCN(Cc4ccc(F)cc4)C3=O)c2)c1
InChIInChI=1S/C26H26FN3O3/c1-18(31)20-5-2-7-23(15-20)28-25(32)21-6-3-8-24(16-21)30-14-4-13-29(26(30)33)17-19-9-11-22(27)12-10-19/h2-3,5-12,15-16,18,31H,4,13-14,17H2,1H3,(H,28,32)/t18-/m0/s1
InChIKeyVFLIVNPVIGJGPR-SFHVURJKSA-N
XLogP4.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 50814216
N-(3-chlorophenyl)-3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814161
N-(3-fluorophenyl)-3-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]benzamide
CID 50814193
N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
CID 42868781
3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-propan-2-ylbenzamide
CID 50813895
N-[3-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-fluorobenzamide
CID 42848986
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[(1R)-1-phenylethyl]benzamide
CID 93040103
N-[3-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3-methylbenzamide
CID 46070096
1-[(4-fluorophenyl)methyl]-3-[3-(piperidine-1-carbonyl)phenyl]-1,3-diazinan-2-one
CID 50814385
2,6-difluoro-N-[3-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46069931
N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
CID 46069959
2-(4-fluorophenyl)-N-[3-[3-[(3-methoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]acetamide
CID 46069971

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide?
The IUPAC name of 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide (CID 93040108) is 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide?
The canonical SMILES for 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide is C[C@H](O)c1cccc(NC(=O)c2cccc(N3CCCN(Cc4ccc(F)cc4)C3=O)c2)c1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide?
The InChIKey is VFLIVNPVIGJGPR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-18(31)20-5-2-7-23(15-20)28-25(32)21-6-3-8-24(16-21)30-14-4-13-29(26(30)33)17-19-9-11-22(27)12-10-19/h2-3,5-12,15-16,18,31H,4,13-14,17H2,1H3,(H,28,32)/t18-/m0/s1.
What are the key properties of 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide?
3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide has a molecular weight of 447.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[3-[(1S)-1-hydroxyethyl]phenyl]benzamide is sourced from PubChem (CID 93040108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).