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

C20H20Cl2FNO3 — CID 58109377

IUPAC3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c21-17-3-1-4-18(22)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(23)8-6-14/h1,3-8,25H,2,9-13H2
InChIKeyMRDWSEGJJVVHQC-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.14
Rot. Bonds6

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

3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (PubChem CID 58109377) has the molecular formula C20H20Cl2FNO3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
PubChem CID58109377
Molecular FormulaC20H20Cl2FNO3
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
SMILESO=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H20Cl2FNO3/c21-17-3-1-4-18(22)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(23)8-6-14/h1,3-8,25H,2,9-13H2
InChIKeyMRDWSEGJJVVHQC-UHFFFAOYSA-N
XLogP5.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one (CID 58109377) is 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is O=C1OC(CCCO)(c2ccc(F)cc2)CCN1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
The InChIKey is MRDWSEGJJVVHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO3/c21-17-3-1-4-18(22)16(17)13-24-11-10-20(9-2-12-25,27-19(24)26)14-5-7-15(23)8-6-14/h1,3-8,25H,2,9-13H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one?
3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one has a molecular weight of 412.29 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).