(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine

C16H13BrClNO — CID 102142867

IUPAC(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESClc1ccc(C2=N[C@H](c3ccccc3)[C@@H](Br)CO2)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-10-20-16(12-6-8-13(18)9-7-12)19-15(14)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15+/m0/s1
InChIKeyAIQFRRQBIADTDX-LSDHHAIUSA-N
MW350.64 g/mol
LogP4.62
Rot. Bonds2

About (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine

(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine (PubChem CID 102142867) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
PubChem CID102142867
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESClc1ccc(C2=N[C@H](c3ccccc3)[C@@H](Br)CO2)cc1
InChIInChI=1S/C16H13BrClNO/c17-14-10-20-16(12-6-8-13(18)9-7-12)19-15(14)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15+/m0/s1
InChIKeyAIQFRRQBIADTDX-LSDHHAIUSA-N
XLogP4.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-2-[4-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533408
(4R,5R)-4,5-diphenyl-2-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 102576068
(2,4-diphenyl-5,6-dihydro-4H-1,3-oxazin-5-yl) N-(3,4-dichlorophenyl)carbamate
CID 14650637
2-naphthalen-2-yl-4-phenyl-4,5-dihydro-1,3-oxazole
CID 14919448
(4R)-2-[4-chloro-6-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 101488940
(4R,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907
(4S,5S)-5-methyl-2,4-diphenyl-4,5-dihydro-1,3-oxazole
CID 13191729
(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069441
(4R,5S)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069415
4-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)aniline
CID 89120771
(4R)-4-phenyl-2-[5-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 166067950
N-[4-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]acetamide
CID 25010935

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine (CID 102142867) is (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine is Clc1ccc(C2=N[C@H](c3ccccc3)[C@@H](Br)CO2)cc1.
What is the InChIKey of (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is AIQFRRQBIADTDX-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H13BrClNO/c17-14-10-20-16(12-6-8-13(18)9-7-12)19-15(14)11-4-2-1-3-5-11/h1-9,14-15H,10H2/t14-,15+/m0/s1.
What are the key properties of (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine?
(4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 350.64 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-bromo-2-(4-chlorophenyl)-4-phenyl-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 102142867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).