(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one

C28H24Cl2FIN2O2 — CID 161226594

IUPAC(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one
SMILES[C-]#[N+][C@@H](CCC)N1C(=O)[C@H](Cc2ccc(I)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FIN2O2/c1-3-4-25(33-2)34-26(18-6-10-20(29)11-7-18)27(19-8-12-21(30)13-9-19)36-24(28(34)35)16-17-5-14-23(32)22(31)15-17/h5-15,24-27H,3-4,16H2,1H3/t24-,25+,26+,27-/m0/s1
InChIKeyUYFASXNRLNSYRP-YAOOYPAMSA-N
MW637.32 g/mol
LogP8.04
Rot. Bonds7

About (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one

(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one (PubChem CID 161226594) has the molecular formula C28H24Cl2FIN2O2 and a molecular weight of 637.32 g/mol. Its IUPAC name is (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one
PubChem CID161226594
Molecular FormulaC28H24Cl2FIN2O2
Molecular Weight637.32 g/mol
Exact Mass636.02
IUPAC Name(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one
SMILES[C-]#[N+][C@@H](CCC)N1C(=O)[C@H](Cc2ccc(I)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H24Cl2FIN2O2/c1-3-4-25(33-2)34-26(18-6-10-20(29)11-7-18)27(19-8-12-21(30)13-9-19)36-24(28(34)35)16-17-5-14-23(32)22(31)15-17/h5-15,24-27H,3-4,16H2,1H3/t24-,25+,26+,27-/m0/s1
InChIKeyUYFASXNRLNSYRP-YAOOYPAMSA-N
XLogP8.04
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.32
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one?
The IUPAC name of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one (CID 161226594) is (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one is [C-]#[N+][C@@H](CCC)N1C(=O)[C@H](Cc2ccc(I)c(F)c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one?
The InChIKey is UYFASXNRLNSYRP-YAOOYPAMSA-N. The full InChI is InChI=1S/C28H24Cl2FIN2O2/c1-3-4-25(33-2)34-26(18-6-10-20(29)11-7-18)27(19-8-12-21(30)13-9-19)36-24(28(34)35)16-17-5-14-23(32)22(31)15-17/h5-15,24-27H,3-4,16H2,1H3/t24-,25+,26+,27-/m0/s1.
What are the key properties of (2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one?
(2S,5R,6S)-5,6-bis(4-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one has a molecular weight of 637.32 g/mol, XLogP of 8.04, 7 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-chlorophenyl)-2-[(3-fluoro-4-iodophenyl)methyl]-4-[(1S)-1-isocyanobutyl]morpholin-3-one is sourced from PubChem (CID 161226594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).