(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one

C24H20Br2FNO2 — CID 71663334

IUPAC(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H20Br2FNO2/c1-28-22(16-4-8-18(25)9-5-16)23(17-6-10-19(26)11-7-17)30-21(24(28)29)14-15-2-12-20(27)13-3-15/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m0/s1
InChIKeyZOPUXVMFTFLAOX-ZRBLBEILSA-N
MW533.24 g/mol
LogP6.23
Rot. Bonds4

About (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one

(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one (PubChem CID 71663334) has the molecular formula C24H20Br2FNO2 and a molecular weight of 533.24 g/mol. Its IUPAC name is (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
PubChem CID71663334
Molecular FormulaC24H20Br2FNO2
Molecular Weight533.24 g/mol
Exact Mass530.98
IUPAC Name(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
SMILESCN1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C24H20Br2FNO2/c1-28-22(16-4-8-18(25)9-5-16)23(17-6-10-19(26)11-7-17)30-21(24(28)29)14-15-2-12-20(27)13-3-15/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m0/s1
InChIKeyZOPUXVMFTFLAOX-ZRBLBEILSA-N
XLogP6.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.24
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one?
The IUPAC name of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one (CID 71663334) is (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one is CN1C(=O)[C@H](Cc2ccc(F)cc2)O[C@@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one?
The InChIKey is ZOPUXVMFTFLAOX-ZRBLBEILSA-N. The full InChI is InChI=1S/C24H20Br2FNO2/c1-28-22(16-4-8-18(25)9-5-16)23(17-6-10-19(26)11-7-17)30-21(24(28)29)14-15-2-12-20(27)13-3-15/h2-13,21-23H,14H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one?
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one has a molecular weight of 533.24 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one is sourced from PubChem (CID 71663334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).