2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C19H23N3O3 — CID 124990338

IUPAC2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)c1
InChIInChI=1S/C19H23N3O3/c1-24-18-4-2-3-15(10-18)11-19(23)22-7-8-25-13-16(12-22)9-17-5-6-20-14-21-17/h2-6,10,14,16H,7-9,11-13H2,1H3/t16-/m0/s1
InChIKeyPBCJAIVTHSJMBP-INIZCTEOSA-N
MW341.41 g/mol
LogP1.75
Rot. Bonds5

About 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 124990338) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID124990338
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)c1
InChIInChI=1S/C19H23N3O3/c1-24-18-4-2-3-15(10-18)11-19(23)22-7-8-25-13-16(12-22)9-17-5-6-20-14-21-17/h2-6,10,14,16H,7-9,11-13H2,1H3/t16-/m0/s1
InChIKeyPBCJAIVTHSJMBP-INIZCTEOSA-N
XLogP1.75
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 125003199
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
pyridin-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848103
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
1-(6-hydroxy-1,4-oxazepan-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 70713084
2-(3-fluorophenyl)-1-[(2S)-2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]ethanone
CID 125024352
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 124990338) is 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is COc1cccc(CC(=O)N2CCOC[C@@H](Cc3ccncn3)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is PBCJAIVTHSJMBP-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-24-18-4-2-3-15(10-18)11-19(23)22-7-8-25-13-16(12-22)9-17-5-6-20-14-21-17/h2-6,10,14,16H,7-9,11-13H2,1H3/t16-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 341.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 124990338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).