(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one

C34H32I2N2O4 — CID 139125471

IUPAC(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1.C[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1
InChIInChI=1S/2C17H16INO2/c2*1-11-15(13-9-5-6-10-14(13)18)19-17(20)21-16(11)12-7-3-2-4-8-12/h2*2-11,15-16H,1H3,(H,19,20)/t2*11-,15+,16-/m11/s1
InChIKeyDAITVUJGAIBKEI-SABNGDEHSA-N
MW786.45 g/mol
LogP8.90
Rot. Bonds4

About (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one

(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one (PubChem CID 139125471) has the molecular formula C34H32I2N2O4 and a molecular weight of 786.45 g/mol. Its IUPAC name is (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one
PubChem CID139125471
Molecular FormulaC34H32I2N2O4
Molecular Weight786.45 g/mol
Exact Mass786.05
IUPAC Name(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one
SMILESC[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1.C[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1
InChIInChI=1S/2C17H16INO2/c2*1-11-15(13-9-5-6-10-14(13)18)19-17(20)21-16(11)12-7-3-2-4-8-12/h2*2-11,15-16H,1H3,(H,19,20)/t2*11-,15+,16-/m11/s1
InChIKeyDAITVUJGAIBKEI-SABNGDEHSA-N
XLogP8.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.45
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-phenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 70829759
2-(2-iodophenyl)-3-phenyloxirane
CID 12728141
methyl (4S,5S)-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 121224065
2-[(4R,5S)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]propanoic acid
CID 57373165
4-(2-methylpropyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14553806
4-(2-iodophenyl)-1,3-oxazolidin-2-one
CID 130156491
(4S,5R)-5-tert-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 22214859
(3R,4R,5S)-3,4-dimethyl-5-phenyloxolan-2-one
CID 101000241
(4S,5R)-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one
CID 101245141
(4R)-5-(2-iodo-5-methylphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 58355960
(4R,5R)-4-(3-fluoro-6-phenyl-2-pyridinyl)-5-phenyl-1,3-oxazolidin-2-one
CID 69282181
2-[(4R,5S)-2-oxo-5-phenyl-1,3-oxazolidin-4-yl]propanoate
CID 57373164

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one (CID 139125471) is (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one is C[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1.C[C@@H]1[C@@H](c2ccccc2I)NC(=O)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is DAITVUJGAIBKEI-SABNGDEHSA-N. The full InChI is InChI=1S/2C17H16INO2/c2*1-11-15(13-9-5-6-10-14(13)18)19-17(20)21-16(11)12-7-3-2-4-8-12/h2*2-11,15-16H,1H3,(H,19,20)/t2*11-,15+,16-/m11/s1.
What are the key properties of (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one?
(4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 786.45 g/mol, XLogP of 8.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-(2-iodophenyl)-5-methyl-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 139125471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).