2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one

C30H34FNO3 — CID 123362185

IUPAC2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one
SMILESCCCC(CO)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C30H34FNO3/c1-4-5-26(19-33)32-28(23-12-6-20(2)7-13-23)29(24-14-8-21(3)9-15-24)35-27(30(32)34)18-22-10-16-25(31)17-11-22/h6-17,26-29,33H,4-5,18-19H2,1-3H3
InChIKeyWMYQSNDQIUTLOV-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.86
Rot. Bonds8

About 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one

2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one (PubChem CID 123362185) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one
PubChem CID123362185
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one
SMILESCCCC(CO)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C30H34FNO3/c1-4-5-26(19-33)32-28(23-12-6-20(2)7-13-23)29(24-14-8-21(3)9-15-24)35-27(30(32)34)18-22-10-16-25(31)17-11-22/h6-17,26-29,33H,4-5,18-19H2,1-3H3
InChIKeyWMYQSNDQIUTLOV-UHFFFAOYSA-N
XLogP5.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-((2S,5R,6S)-2-(4-Fluorobenzyl)-5,6-bis(4-chlorophenyl)-3-oxomorpholino)pentanoic acid
CID 71305072
(2S,5R,6S)-5,6-bis(4-bromophenyl)-2-[(4-fluorophenyl)methyl]-4-methylmorpholin-3-one
CID 71663334
US11407721, Example 48
CID 86282600
US11407721, Example 47
CID 86282601
(6S)-4-[(2R)-2-methoxy-2-phenylacetyl]-6-(2-phenylethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 122600932
(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54637924
(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 54638024
(10R,11S)-10-[[(4-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 56835247
(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-14-one
CID 56835268
US11407721, Example 6
CID 86281117
US11407721, Example 31
CID 145748351
(2r,3e)-2-[(2s,3r,6s)-2,3-Bis(4-Chlorophenyl)-6-(4-Fluorobenzyl)-5-Oxomorpholin-4-Yl]pent-3-Enoic Acid
CID 137347970

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one (CID 123362185) is 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one is CCCC(CO)N1C(=O)C(Cc2ccc(F)cc2)OC(c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one?
The InChIKey is WMYQSNDQIUTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-4-5-26(19-33)32-28(23-12-6-20(2)7-13-23)29(24-14-8-21(3)9-15-24)35-27(30(32)34)18-22-10-16-25(31)17-11-22/h6-17,26-29,33H,4-5,18-19H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one?
2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one has a molecular weight of 475.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-(1-hydroxypentan-2-yl)-5,6-bis(4-methylphenyl)morpholin-3-one is sourced from PubChem (CID 123362185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).