(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine

C21H18BrNO2 — CID 2191513

IUPAC(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine
SMILESCOc1ccc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C21H18BrNO2/c1-24-17-10-7-15(8-11-17)21-23-19-12-9-16(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13,20-21,23H,1H3/t20-,21-/m0/s1
InChIKeyZBUDZWZSXNSUKI-SFTDATJTSA-N
MW396.28 g/mol
LogP5.69
Rot. Bonds3

About (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine

(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine (PubChem CID 2191513) has the molecular formula C21H18BrNO2 and a molecular weight of 396.28 g/mol. Its IUPAC name is (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine.

Molecular Properties

Compound Name(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine
PubChem CID2191513
Molecular FormulaC21H18BrNO2
Molecular Weight396.28 g/mol
Exact Mass395.05
IUPAC Name(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine
SMILESCOc1ccc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C21H18BrNO2/c1-24-17-10-7-15(8-11-17)21-23-19-12-9-16(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13,20-21,23H,1H3/t20-,21-/m0/s1
InChIKeyZBUDZWZSXNSUKI-SFTDATJTSA-N
XLogP5.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4-phenyl-2-(3,4,5-trimethoxyphenyl)-2,4-dihydro-1H-3,1-benzoxazine
CID 3582966
2-bromo-6-(4-methoxyphenyl)-6H-benzo[c]chromene
CID 162645614
6-chloro-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 15566168
(2R,4S)-2-(4-methoxyphenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404319
(3R)-6-bromo-2-(4-methoxyphenyl)-3-phenyl-3-(trifluoromethyl)-2,4-dihydro-1H-quinoline
CID 172643187
(5R)-7-bromo-4-(4-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159760
(2S,4R)-6-methoxy-4-phenyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 23237017
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 54321524
9-bromo-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 75553036
(2S)-5-chloro-2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazole
CID 6929817

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine?
The IUPAC name of (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine (CID 2191513) is (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine.
What is the SMILES notation for (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine?
The canonical SMILES for (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine is COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine?
The InChIKey is ZBUDZWZSXNSUKI-SFTDATJTSA-N. The full InChI is InChI=1S/C21H18BrNO2/c1-24-17-10-7-15(8-11-17)21-23-19-12-9-16(22)13-18(19)20(25-21)14-5-3-2-4-6-14/h2-13,20-21,23H,1H3/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine?
(2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine has a molecular weight of 396.28 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6-bromo-2-(4-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-3,1-benzoxazine is sourced from PubChem (CID 2191513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).