6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

C26H28FN3O3 — CID 66857026

IUPAC6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1ccc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)nn1
InChIInChI=1S/C26H28FN3O3/c1-18-4-13-24(29-28-18)21-7-5-20(6-8-21)19(2)30-16-15-26(14-3-17-31,33-25(30)32)22-9-11-23(27)12-10-22/h4-13,19,31H,3,14-17H2,1-2H3/t19-,26?/m0/s1
InChIKeyPTKYVKXSYHVBQG-SXMXNQBWSA-N
MW449.53 g/mol
LogP5.16
Rot. Bonds7

About 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one

6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (PubChem CID 66857026) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
PubChem CID66857026
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one
SMILESCc1ccc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)nn1
InChIInChI=1S/C26H28FN3O3/c1-18-4-13-24(29-28-18)21-7-5-20(6-8-21)19(2)30-16-15-26(14-3-17-31,33-25(30)32)22-9-11-23(27)12-10-22/h4-13,19,31H,3,14-17H2,1-2H3/t19-,26?/m0/s1
InChIKeyPTKYVKXSYHVBQG-SXMXNQBWSA-N
XLogP5.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one (CID 66857026) is 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is Cc1ccc(-c2ccc([C@H](C)N3CCC(CCCO)(c4ccc(F)cc4)OC3=O)cc2)nn1.
What is the InChIKey of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
The InChIKey is PTKYVKXSYHVBQG-SXMXNQBWSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18-4-13-24(29-28-18)21-7-5-20(6-8-21)19(2)30-16-15-26(14-3-17-31,33-25(30)32)22-9-11-23(27)12-10-22/h4-13,19,31H,3,14-17H2,1-2H3/t19-,26?/m0/s1.
What are the key properties of 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one?
6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one has a molecular weight of 449.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(6-methylpyridazin-3-yl)phenyl]ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 66857026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).