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

C26H30N2O3 — CID 143755379

IUPACbenzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)OC1=O.c1ccccc1
InChIInChI=1S/C20H24N2O3.C6H6/c1-15(22-13-10-19(3-2-14-23)25-20(22)24)16-4-6-17(7-5-16)18-8-11-21-12-9-18;1-2-4-6-5-3-1/h4-9,11-12,15,19,23H,2-3,10,13-14H2,1H3;1-6H
InChIKeyBCVGCAPSNLKREQ-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.48
Rot. Bonds6

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

benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (PubChem CID 143755379) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Namebenzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
PubChem CID143755379
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Namebenzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)OC1=O.c1ccccc1
InChIInChI=1S/C20H24N2O3.C6H6/c1-15(22-13-10-19(3-2-14-23)25-20(22)24)16-4-6-17(7-5-16)18-8-11-21-12-9-18;1-2-4-6-5-3-1/h4-9,11-12,15,19,23H,2-3,10,13-14H2,1H3;1-6H
InChIKeyBCVGCAPSNLKREQ-UHFFFAOYSA-N
XLogP5.48
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one (CID 143755379) is benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is CC(c1ccc(-c2ccncc2)cc1)N1CCC(CCCO)OC1=O.c1ccccc1.
What is the InChIKey of benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is BCVGCAPSNLKREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3.C6H6/c1-15(22-13-10-19(3-2-14-23)25-20(22)24)16-4-6-17(7-5-16)18-8-11-21-12-9-18;1-2-4-6-5-3-1/h4-9,11-12,15,19,23H,2-3,10,13-14H2,1H3;1-6H.
What are the key properties of benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one?
benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 418.54 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 143755379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).