6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

C25H25FN2O2 — CID 58109483

IUPAC6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CCC(C)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C25H25FN2O2/c1-17-16-21(12-14-27-17)20-6-4-19(5-7-20)18(2)28-15-13-25(3,30-24(28)29)22-8-10-23(26)11-9-22/h4-12,14,16,18H,13,15H2,1-3H3/t18-,25?/m0/s1
InChIKeyFKDMNVXSTSBFPM-CPFIQGLUSA-N
MW404.49 g/mol
LogP6.01
Rot. Bonds4

About 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 58109483) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID58109483
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1cc(-c2ccc([C@H](C)N3CCC(C)(c4ccc(F)cc4)OC3=O)cc2)ccn1
InChIInChI=1S/C25H25FN2O2/c1-17-16-21(12-14-27-17)20-6-4-19(5-7-20)18(2)28-15-13-25(3,30-24(28)29)22-8-10-23(26)11-9-22/h4-12,14,16,18H,13,15H2,1-3H3/t18-,25?/m0/s1
InChIKeyFKDMNVXSTSBFPM-CPFIQGLUSA-N
XLogP6.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 58109483) is 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1cc(-c2ccc([C@H](C)N3CCC(C)(c4ccc(F)cc4)OC3=O)cc2)ccn1.
What is the InChIKey of 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is FKDMNVXSTSBFPM-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-17-16-21(12-14-27-17)20-6-4-19(5-7-20)18(2)28-15-13-25(3,30-24(28)29)22-8-10-23(26)11-9-22/h4-12,14,16,18H,13,15H2,1-3H3/t18-,25?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 404.49 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-methyl-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 58109483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).