3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C29H33FN2O3 — CID 91402717

IUPAC3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C29H33FN2O3/c1-19-16-24(17-20(2)31-19)23-8-6-22(7-9-23)21(3)32-15-14-29(35-27(32)33,18-28(4,5)34)25-10-12-26(30)13-11-25/h6-13,16-17,21,34H,14-15,18H2,1-5H3
InChIKeyKKDCYMGSOBJOJK-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.46
Rot. Bonds6

About 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 91402717) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID91402717
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1
InChIInChI=1S/C29H33FN2O3/c1-19-16-24(17-20(2)31-19)23-8-6-22(7-9-23)21(3)32-15-14-29(35-27(32)33,18-28(4,5)34)25-10-12-26(30)13-11-25/h6-13,16-17,21,34H,14-15,18H2,1-5H3
InChIKeyKKDCYMGSOBJOJK-UHFFFAOYSA-N
XLogP6.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 91402717) is 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is Cc1cc(-c2ccc(C(C)N3CCC(CC(C)(C)O)(c4ccc(F)cc4)OC3=O)cc2)cc(C)n1.
What is the InChIKey of 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is KKDCYMGSOBJOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-19-16-24(17-20(2)31-19)23-8-6-22(7-9-23)21(3)32-15-14-29(35-27(32)33,18-28(4,5)34)25-10-12-26(30)13-11-25/h6-13,16-17,21,34H,14-15,18H2,1-5H3.
What are the key properties of 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 476.59 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,6-dimethyl-4-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 91402717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).