pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H18N4O2 — CID 124961736

IUPACpyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccn1)N1CCOC[C@@H](Cc2ncccn2)C1
InChIInChI=1S/C16H18N4O2/c21-16(14-4-1-2-5-17-14)20-8-9-22-12-13(11-20)10-15-18-6-3-7-19-15/h1-7,13H,8-12H2/t13-/m0/s1
InChIKeyHDVOEKAHMNQBSG-ZDUSSCGKSA-N
MW298.35 g/mol
LogP1.20
Rot. Bonds3

About pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone

pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124961736) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Namepyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124961736
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Namepyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccccn1)N1CCOC[C@@H](Cc2ncccn2)C1
InChIInChI=1S/C16H18N4O2/c21-16(14-4-1-2-5-17-14)20-8-9-22-12-13(11-20)10-15-18-6-3-7-19-15/h1-7,13H,8-12H2/t13-/m0/s1
InChIKeyHDVOEKAHMNQBSG-ZDUSSCGKSA-N
XLogP1.20
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
[3-(fluoromethyl)azetidin-1-yl]-pyridin-2-ylmethanone
CID 121184939
(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(3-aminopyrrolidin-1-yl)-pyridin-2-ylmethanone
CID 59657975
[(3R)-3-aminopyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 53256401
[3-(aminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 62063206
(6-methyl-2-pyridinyl)-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 95848128
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
cyclohexyl-[6-(pyridin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 155983969

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124961736) is pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccccn1)N1CCOC[C@@H](Cc2ncccn2)C1.
What is the InChIKey of pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is HDVOEKAHMNQBSG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O2/c21-16(14-4-1-2-5-17-14)20-8-9-22-12-13(11-20)10-15-18-6-3-7-19-15/h1-7,13H,8-12H2/t13-/m0/s1.
What are the key properties of pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone?
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 298.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124961736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).