fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C27H31FN2O4 — CID 143755101

IUPACfluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc(C(C)N3CCC(CCCO)OC3=O)cc2)cn1.Fc1ccccc1
InChIInChI=1S/C21H26N2O4.C6H5F/c1-15(23-12-11-19(4-3-13-24)27-21(23)25)16-5-7-17(8-6-16)18-9-10-20(26-2)22-14-18;7-6-4-2-1-3-5-6/h5-10,14-15,19,24H,3-4,11-13H2,1-2H3;1-5H
InChIKeyVQAJRLZHZAOREZ-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.63
Rot. Bonds7

About fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 143755101) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Namefluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID143755101
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Namefluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCOc1ccc(-c2ccc(C(C)N3CCC(CCCO)OC3=O)cc2)cn1.Fc1ccccc1
InChIInChI=1S/C21H26N2O4.C6H5F/c1-15(23-12-11-19(4-3-13-24)27-21(23)25)16-5-7-17(8-6-16)18-9-10-20(26-2)22-14-18;7-6-4-2-1-3-5-6/h5-10,14-15,19,24H,3-4,11-13H2,1-2H3;1-5H
InChIKeyVQAJRLZHZAOREZ-UHFFFAOYSA-N
XLogP5.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 143755101) is fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is COc1ccc(-c2ccc(C(C)N3CCC(CCCO)OC3=O)cc2)cn1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is VQAJRLZHZAOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.C6H5F/c1-15(23-12-11-19(4-3-13-24)27-21(23)25)16-5-7-17(8-6-16)18-9-10-20(26-2)22-14-18;7-6-4-2-1-3-5-6/h5-10,14-15,19,24H,3-4,11-13H2,1-2H3;1-5H.
What are the key properties of fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 466.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 143755101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).