(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone

C18H17BrN2O3 — CID 9102018

IUPAC(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone
SMILESC[C@H]1C(c2ccccc2)=NO[C@](C)(C(=O)c2ccc(Br)cc2)N1O
InChIInChI=1S/C18H17BrN2O3/c1-12-16(13-6-4-3-5-7-13)20-24-18(2,21(12)23)17(22)14-8-10-15(19)11-9-14/h3-12,23H,1-2H3/t12-,18+/m0/s1
InChIKeyXYYVAPJVQWLUIM-KPZWWZAWSA-N
MW389.25 g/mol
LogP3.86
Rot. Bonds3

About (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone

(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone (PubChem CID 9102018) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone
PubChem CID9102018
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone
SMILESC[C@H]1C(c2ccccc2)=NO[C@](C)(C(=O)c2ccc(Br)cc2)N1O
InChIInChI=1S/C18H17BrN2O3/c1-12-16(13-6-4-3-5-7-13)20-24-18(2,21(12)23)17(22)14-8-10-15(19)11-9-14/h3-12,23H,1-2H3/t12-,18+/m0/s1
InChIKeyXYYVAPJVQWLUIM-KPZWWZAWSA-N
XLogP3.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone (CID 9102018) is (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone is C[C@H]1C(c2ccccc2)=NO[C@](C)(C(=O)c2ccc(Br)cc2)N1O.
What is the InChIKey of (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone?
The InChIKey is XYYVAPJVQWLUIM-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-12-16(13-6-4-3-5-7-13)20-24-18(2,21(12)23)17(22)14-8-10-15(19)11-9-14/h3-12,23H,1-2H3/t12-,18+/m0/s1.
What are the key properties of (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone?
(4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone has a molecular weight of 389.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(4S,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]methanone is sourced from PubChem (CID 9102018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).