3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

C25H28FNO3 — CID 50905520

IUPAC3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C25H28FNO3/c1-23(2,15-14-19-10-12-21(26)13-11-19)27-17-16-25(30-22(27)28,18-24(3,4)29)20-8-6-5-7-9-20/h5-13,29H,16-18H2,1-4H3
InChIKeyARKIMVVPWZUORY-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.85
Rot. Bonds4

About 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one

3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 50905520) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
PubChem CID50905520
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1
InChIInChI=1S/C25H28FNO3/c1-23(2,15-14-19-10-12-21(26)13-11-19)27-17-16-25(30-22(27)28,18-24(3,4)29)20-8-6-5-7-9-20/h5-13,29H,16-18H2,1-4H3
InChIKeyARKIMVVPWZUORY-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53361128
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473134
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-hydroxyethyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473136
(S)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
(S)-3-((R)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53474283
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473036
(6R)-3-[(1R)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53474284
US8592410, Comparator 12
CID 42607221
3-(4-(4-Fluorophenyl)-2-methylbut-3-yn-2-yl)-6-(2-methylallyl)-6-phenyl-1,3-oxazinan-2-one
CID 49850061
(S)-3-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 59635765
Ethyl 4-phenyl-4-phenylmethoxypiperidine-1-carboxylate
CID 12542659
tert-Butyl 4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 49760246

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one (CID 50905520) is 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is CC(C)(O)CC1(c2ccccc2)CCN(C(C)(C)C#Cc2ccc(F)cc2)C(=O)O1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is ARKIMVVPWZUORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-23(2,15-14-19-10-12-21(26)13-11-19)27-17-16-25(30-22(27)28,18-24(3,4)29)20-8-6-5-7-9-20/h5-13,29H,16-18H2,1-4H3.
What are the key properties of 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one?
3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 409.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 50905520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).