1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one

C20H25N3O3 — CID 124974870

IUPAC1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C[C@@H]2COCCN(C(=O)CCOc3ccccc3)C2)ncn1
InChIInChI=1S/C20H25N3O3/c1-16-11-18(22-15-21-16)12-17-13-23(8-10-25-14-17)20(24)7-9-26-19-5-3-2-4-6-19/h2-6,11,15,17H,7-10,12-14H2,1H3/t17-/m0/s1
InChIKeyKTOLDUNGEVDDAT-KRWDZBQOSA-N
MW355.44 g/mol
LogP2.27
Rot. Bonds6

About 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one

1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one (PubChem CID 124974870) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
PubChem CID124974870
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
SMILESCc1cc(C[C@@H]2COCCN(C(=O)CCOc3ccccc3)C2)ncn1
InChIInChI=1S/C20H25N3O3/c1-16-11-18(22-15-21-16)12-17-13-23(8-10-25-14-17)20(24)7-9-26-19-5-3-2-4-6-19/h2-6,11,15,17H,7-10,12-14H2,1H3/t17-/m0/s1
InChIKeyKTOLDUNGEVDDAT-KRWDZBQOSA-N
XLogP2.27
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110115319
1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124947144
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 125024614
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339
2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990338
[(6R)-6-[[6-(methylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-3-ylmethanone
CID 124972965

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one (CID 124974870) is 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one is Cc1cc(C[C@@H]2COCCN(C(=O)CCOc3ccccc3)C2)ncn1.
What is the InChIKey of 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one?
The InChIKey is KTOLDUNGEVDDAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-16-11-18(22-15-21-16)12-17-13-23(8-10-25-14-17)20(24)7-9-26-19-5-3-2-4-6-19/h2-6,11,15,17H,7-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one?
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one has a molecular weight of 355.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 124974870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).