3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate

C22H26BrFN2O4S — CID 87554341

IUPAC3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@](CCCOS(C)(=O)=O)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H26BrFN2O4S/c1-16(17-4-8-19(23)9-5-17)26-14-13-22(25-21(26)27,12-3-15-30-31(2,28)29)18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,27)/t16-,22-/m0/s1
InChIKeyHDFVGQIWDVGZKW-AOMKIAJQSA-N
MW513.43 g/mol
LogP4.72
Rot. Bonds8

About 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate

3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate (PubChem CID 87554341) has the molecular formula C22H26BrFN2O4S and a molecular weight of 513.43 g/mol. Its IUPAC name is 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate
PubChem CID87554341
Molecular FormulaC22H26BrFN2O4S
Molecular Weight513.43 g/mol
Exact Mass512.08
IUPAC Name3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@](CCCOS(C)(=O)=O)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C22H26BrFN2O4S/c1-16(17-4-8-19(23)9-5-17)26-14-13-22(25-21(26)27,12-3-15-30-31(2,28)29)18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,27)/t16-,22-/m0/s1
InChIKeyHDFVGQIWDVGZKW-AOMKIAJQSA-N
XLogP4.72
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate
CID 91091279
(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 59627216
1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 68781220
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 68781833
N-[3-[1-(1-cyclohexylethyl)-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl]methanesulfonamide
CID 68733854
2-[(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl methanesulfonate
CID 86649947
1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one
CID 68780673
3-[1-[1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanamide
CID 74947211
4-(3-hydroxypropyl)-1-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-4-phenyl-1,3-diazinan-2-one
CID 68783232
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2-methylpropanenitrile
CID 66735767
N-[3-[(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]-2,2-dimethylpropyl]methanesulfonamide
CID 66856764

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate?
The IUPAC name of 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate (CID 87554341) is 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate?
The canonical SMILES for 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate is C[C@@H](c1ccc(Br)cc1)N1CC[C@@](CCCOS(C)(=O)=O)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate?
The InChIKey is HDFVGQIWDVGZKW-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H26BrFN2O4S/c1-16(17-4-8-19(23)9-5-17)26-14-13-22(25-21(26)27,12-3-15-30-31(2,28)29)18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,27)/t16-,22-/m0/s1.
What are the key properties of 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate?
3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate has a molecular weight of 513.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate is sourced from PubChem (CID 87554341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).