6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C42H46F4N2O6 — CID 159852700

IUPAC6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC(c1cccc(F)c1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccccc1F)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/2C21H23F2NO3/c1-15(16-4-2-5-19(23)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-18(22)9-7-17;1-15(18-5-2-3-6-19(18)23)24-13-12-21(11-4-14-25,27-20(24)26)16-7-9-17(22)10-8-16/h2,4-9,14-15,25H,3,10-13H2,1H3;2-3,5-10,15,25H,4,11-14H2,1H3
InChIKeyNQDIJTNIEODCJS-UHFFFAOYSA-N
MW750.83 g/mol
LogP9.07
Rot. Bonds12

About 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 159852700) has the molecular formula C42H46F4N2O6 and a molecular weight of 750.83 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID159852700
Molecular FormulaC42H46F4N2O6
Molecular Weight750.83 g/mol
Exact Mass750.33
IUPAC Name6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESCC(c1cccc(F)c1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccccc1F)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/2C21H23F2NO3/c1-15(16-4-2-5-19(23)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-18(22)9-7-17;1-15(18-5-2-3-6-19(18)23)24-13-12-21(11-4-14-25,27-20(24)26)16-7-9-17(22)10-8-16/h2,4-9,14-15,25H,3,10-13H2,1H3;2-3,5-10,15,25H,4,11-14H2,1H3
InChIKeyNQDIJTNIEODCJS-UHFFFAOYSA-N
XLogP9.07
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.83
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 159852700) is 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is CC(c1cccc(F)c1)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.CC(c1ccccc1F)N1CCC(CCCO)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is NQDIJTNIEODCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23F2NO3/c1-15(16-4-2-5-19(23)14-16)24-12-11-21(10-3-13-25,27-20(24)26)17-6-8-18(22)9-7-17;1-15(18-5-2-3-6-19(18)23)24-13-12-21(11-4-14-25,27-20(24)26)16-7-9-17(22)10-8-16/h2,4-9,14-15,25H,3,10-13H2,1H3;2-3,5-10,15,25H,4,11-14H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 750.83 g/mol, XLogP of 9.07, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-[1-(2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;6-(4-fluorophenyl)-3-[1-(3-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 159852700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).