(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C21H22N4O2 — CID 124950849

IUPAC(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nccc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)n1
InChIInChI=1S/C21H22N4O2/c1-15-22-8-6-20(24-15)21(26)25-9-10-27-14-17(13-25)11-16-4-5-19-18(12-16)3-2-7-23-19/h2-8,12,17H,9-11,13-14H2,1H3/t17-/m0/s1
InChIKeyDEHSVJPHOULBAA-KRWDZBQOSA-N
MW362.43 g/mol
LogP2.66
Rot. Bonds3

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

(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124950849) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124950849
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1nccc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)n1
InChIInChI=1S/C21H22N4O2/c1-15-22-8-6-20(24-15)21(26)25-9-10-27-14-17(13-25)11-16-4-5-19-18(12-16)3-2-7-23-19/h2-8,12,17H,9-11,13-14H2,1H3/t17-/m0/s1
InChIKeyDEHSVJPHOULBAA-KRWDZBQOSA-N
XLogP2.66
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone with MolForge

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Related Compounds

(6-methyl-2-pyridinyl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110131996
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677
pyrimidin-2-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125019888
(5-methyl-1,3-oxazol-4-yl)-[6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110132081
pyridazin-4-yl-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124963997
[2-(piperidin-1-ylmethyl)phenyl]-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124989355
(6-methyl-2-pyridinyl)-[(6R)-4-methyl-6-(quinolin-6-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 124969600
(5-methyl-1,3-oxazol-4-yl)-[(3R)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124967795
(2-methylpyrimidin-5-yl)-[(3S)-3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 124966699
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736
(1-methylimidazol-4-yl)-[4-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 110090455

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124950849) is (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1nccc(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)n1.
What is the InChIKey of (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is DEHSVJPHOULBAA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-22-8-6-20(24-15)21(26)25-9-10-27-14-17(13-25)11-16-4-5-19-18(12-16)3-2-7-23-19/h2-8,12,17H,9-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124950849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).