(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C17H20N4O2 — CID 124989259

IUPAC(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ncccc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C17H20N4O2/c1-13-16(3-2-5-19-13)17(22)21-7-8-23-11-14(10-21)9-15-4-6-18-12-20-15/h2-6,12,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyOTBYKSNDWOKPBF-CQSZACIVSA-N
MW312.37 g/mol
LogP1.51
Rot. Bonds3

About (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124989259) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124989259
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1ncccc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1
InChIInChI=1S/C17H20N4O2/c1-13-16(3-2-5-19-13)17(22)21-7-8-23-11-14(10-21)9-15-4-6-18-12-20-15/h2-6,12,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyOTBYKSNDWOKPBF-CQSZACIVSA-N
XLogP1.51
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2-methyl-3-pyridinyl)-[2-(2-pyrimidin-4-ylethyl)morpholin-4-yl]methanone
CID 110116322
1H-indazol-3-yl-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124996746
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-3-pyridinyl)methanone
CID 124964397
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124971419
3-phenoxy-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950436
2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 124951124
(6-fluoro-1H-indol-2-yl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124941979
2-(3-methoxyphenyl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124990339

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124989259) is (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1ncccc1C(=O)N1CCOC[C@H](Cc2ccncn2)C1.
What is the InChIKey of (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is OTBYKSNDWOKPBF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-16(3-2-5-19-13)17(22)21-7-8-23-11-14(10-21)9-15-4-6-18-12-20-15/h2-6,12,14H,7-11H2,1H3/t14-/m1/s1.
What are the key properties of (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 312.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124989259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).