3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

C23H26BrNO3 — CID 87068618

IUPAC3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc([C@H](C)N2CCC(CC3(C)CO3)(c3ccccc3)OC2=O)ccc1Br
InChIInChI=1S/C23H26BrNO3/c1-16-13-18(9-10-20(16)24)17(2)25-12-11-23(28-21(25)26,14-22(3)15-27-22)19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-,22?,23?/m0/s1
InChIKeyZQKOUKBVCGDQRS-YTZBPGPESA-N
MW444.37 g/mol
LogP5.74
Rot. Bonds5

About 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 87068618) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID87068618
Molecular FormulaC23H26BrNO3
Molecular Weight444.37 g/mol
Exact Mass443.11
IUPAC Name3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCc1cc([C@H](C)N2CCC(CC3(C)CO3)(c3ccccc3)OC2=O)ccc1Br
InChIInChI=1S/C23H26BrNO3/c1-16-13-18(9-10-20(16)24)17(2)25-12-11-23(28-21(25)26,14-22(3)15-27-22)19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-,22?,23?/m0/s1
InChIKeyZQKOUKBVCGDQRS-YTZBPGPESA-N
XLogP5.74
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one (CID 87068618) is 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is Cc1cc([C@H](C)N2CCC(CC3(C)CO3)(c3ccccc3)OC2=O)ccc1Br.
What is the InChIKey of 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is ZQKOUKBVCGDQRS-YTZBPGPESA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-16-13-18(9-10-20(16)24)17(2)25-12-11-23(28-21(25)26,14-22(3)15-27-22)19-7-5-4-6-8-19/h4-10,13,17H,11-12,14-15H2,1-3H3/t17-,22?,23?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 444.37 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromo-3-methylphenyl)ethyl]-6-[(2-methyloxiran-2-yl)methyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 87068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).