3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one

C31H34Cl2N2O3 — CID 69120718

IUPAC3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCCN2CCC(c3ccc(O)cc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C31H34Cl2N2O3/c32-28-12-9-26(19-29(28)33)31(21-35(30(37)38-22-31)20-23-5-2-1-3-6-23)15-4-16-34-17-13-25(14-18-34)24-7-10-27(36)11-8-24/h1-3,5-12,19,25,36H,4,13-18,20-22H2
InChIKeyXQCNVNRFRQJOFJ-UHFFFAOYSA-N
MW553.53 g/mol
LogP7.25
Rot. Bonds8

About 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one

3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one (PubChem CID 69120718) has the molecular formula C31H34Cl2N2O3 and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one
PubChem CID69120718
Molecular FormulaC31H34Cl2N2O3
Molecular Weight553.53 g/mol
Exact Mass552.19
IUPAC Name3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one
SMILESO=C1OCC(CCCN2CCC(c3ccc(O)cc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C31H34Cl2N2O3/c32-28-12-9-26(19-29(28)33)31(21-35(30(37)38-22-31)20-23-5-2-1-3-6-23)15-4-16-34-17-13-25(14-18-34)24-7-10-27(36)11-8-24/h1-3,5-12,19,25,36H,4,13-18,20-22H2
InChIKeyXQCNVNRFRQJOFJ-UHFFFAOYSA-N
XLogP7.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one (CID 69120718) is 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one is O=C1OCC(CCCN2CCC(c3ccc(O)cc3)CC2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one?
The InChIKey is XQCNVNRFRQJOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O3/c32-28-12-9-26(19-29(28)33)31(21-35(30(37)38-22-31)20-23-5-2-1-3-6-23)15-4-16-34-17-13-25(14-18-34)24-7-10-27(36)11-8-24/h1-3,5-12,19,25,36H,4,13-18,20-22H2.
What are the key properties of 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one?
3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one has a molecular weight of 553.53 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3,4-dichlorophenyl)-5-[3-[4-(4-hydroxyphenyl)piperidin-1-yl]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 69120718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).