2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole

C16H22N2O — CID 21392987

IUPAC2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC1N=C(N2CCCCCC2)OC1c1ccccc1
InChIInChI=1S/C16H22N2O/c1-13-15(14-9-5-4-6-10-14)19-16(17-13)18-11-7-2-3-8-12-18/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3
InChIKeyQYXBBVRMGAHUPP-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.38
Rot. Bonds1

About 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole

2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 21392987) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID21392987
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole
SMILESCC1N=C(N2CCCCCC2)OC1c1ccccc1
InChIInChI=1S/C16H22N2O/c1-13-15(14-9-5-4-6-10-14)19-16(17-13)18-11-7-2-3-8-12-18/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3
InChIKeyQYXBBVRMGAHUPP-UHFFFAOYSA-N
XLogP3.38
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole (CID 21392987) is 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole is CC1N=C(N2CCCCCC2)OC1c1ccccc1.
What is the InChIKey of 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is QYXBBVRMGAHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-15(14-9-5-4-6-10-14)19-16(17-13)18-11-7-2-3-8-12-18/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3.
What are the key properties of 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole?
2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 258.37 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 21392987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).