3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide

C21H24BrN3O3 — CID 70933267

IUPAC3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)NN)(c2ccccc2)OC1=O
InChIInChI=1S/C21H24BrN3O3/c1-15(16-7-9-18(22)10-8-16)25-14-13-21(28-20(25)27,12-11-19(26)24-23)17-5-3-2-4-6-17/h2-10,15H,11-14,23H2,1H3,(H,24,26)/t15-,21+/m0/s1
InChIKeyISKAKPBSDSYPLP-YCRPNKLZSA-N
MW446.35 g/mol
LogP4.02
Rot. Bonds6

About 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide (PubChem CID 70933267) has the molecular formula C21H24BrN3O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
PubChem CID70933267
Molecular FormulaC21H24BrN3O3
Molecular Weight446.35 g/mol
Exact Mass445.10
IUPAC Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)NN)(c2ccccc2)OC1=O
InChIInChI=1S/C21H24BrN3O3/c1-15(16-7-9-18(22)10-8-16)25-14-13-21(28-20(25)27,12-11-19(26)24-23)17-5-3-2-4-6-17/h2-10,15H,11-14,23H2,1H3,(H,24,26)/t15-,21+/m0/s1
InChIKeyISKAKPBSDSYPLP-YCRPNKLZSA-N
XLogP4.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanal
CID 90711473
3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 70952824
acetohydrazide;N'-acetyl-3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide;(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one;3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid;(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
CID 162189973
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
N-[2-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]ethyl]-N-methylmethanesulfonamide
CID 66858593
6-(2-hydroxyethyl)-6-phenyl-3-[(1S)-1-(4-phenylphenyl)ethyl]-1,3-oxazinan-2-one
CID 66857539
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide;(6S)-3-[(1S)-1-(4-bromophenyl)propyl]-6-[(2R)-2,3-dihydroxypropyl]-6-phenyl-1,3-oxazinan-2-one
CID 68726248
3-[(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66856649
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
CID 58109185
3-[(1S)-1-(4-bromophenyl)ethyl]-6-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601216
3-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 66857258

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide (CID 70933267) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)NN)(c2ccccc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
The InChIKey is ISKAKPBSDSYPLP-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H24BrN3O3/c1-15(16-7-9-18(22)10-8-16)25-14-13-21(28-20(25)27,12-11-19(26)24-23)17-5-3-2-4-6-17/h2-10,15H,11-14,23H2,1H3,(H,24,26)/t15-,21+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide?
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide has a molecular weight of 446.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanehydrazide is sourced from PubChem (CID 70933267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).