3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one

C20H20ClF2NO3 — CID 58109121

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClF2NO3/c21-17-3-1-4-18(23)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(22)8-6-14/h1,3-8,25H,2,9-13H2
InChIKeyVEEOQWIBWZIUNP-UHFFFAOYSA-N
MW395.83 g/mol
LogP4.63
Rot. Bonds6

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

3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 58109121) has the molecular formula C20H20ClF2NO3 and a molecular weight of 395.83 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID58109121
Molecular FormulaC20H20ClF2NO3
Molecular Weight395.83 g/mol
Exact Mass395.11
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C20H20ClF2NO3/c21-17-3-1-4-18(23)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(22)8-6-14/h1,3-8,25H,2,9-13H2
InChIKeyVEEOQWIBWZIUNP-UHFFFAOYSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US8592410, Comparator 8
CID 53473135
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473137
(6R)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]propyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
CID 53473138
(R)-3-((S)-1-(4'-fluorobiphenyl-4-yl)ethyl)-6-(2-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473230
(6R)-6-(3-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473231
(6R)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473232
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 53473139
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 58109137
(R)-6-(4-fluorophenyl)-3-((S)-1-(3-fluorophenyl)ethyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109148
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2R)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109162
(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-[(2S)-2-hydroxypropyl]-1,3-oxazinan-2-one
CID 58109174

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 58109121) is 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is O=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is VEEOQWIBWZIUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2NO3/c21-17-3-1-4-18(23)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(22)8-6-14/h1,3-8,25H,2,9-13H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 395.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).