(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone

C17H20N2O3 — CID 102604379

IUPAC(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(Cc3ccccc3)C2)co1
InChIInChI=1S/C17H20N2O3/c1-13-18-16(12-22-13)17(20)19-7-8-21-11-15(10-19)9-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
InChIKeyOQIJRIPJSMPJKC-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.31
Rot. Bonds3

About (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone

(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 102604379) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
PubChem CID102604379
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCOCC(Cc3ccccc3)C2)co1
InChIInChI=1S/C17H20N2O3/c1-13-18-16(12-22-13)17(20)19-7-8-21-11-15(10-19)9-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
InChIKeyOQIJRIPJSMPJKC-UHFFFAOYSA-N
XLogP2.31
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(6S)-6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124948639
[6-(1H-indol-5-ylmethyl)-1,4-oxazepan-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 127245872
[(3aR,4R,6aS)-4-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 110096907
[(2S)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
CID 124944341
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
pyridin-2-yl-[(6S)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961736
4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025
[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110131994
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
(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
(2-methylpyrimidin-4-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124950849

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone (CID 102604379) is (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CCOCC(Cc3ccccc3)C2)co1.
What is the InChIKey of (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is OQIJRIPJSMPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-13-18-16(12-22-13)17(20)19-7-8-21-11-15(10-19)9-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3.
What are the key properties of (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone?
(6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 300.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-1,4-oxazepan-4-yl)-(2-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 102604379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).