2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone

C19H22N2O3 — CID 124588265

IUPAC2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone
SMILESCc1ocnc1C(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14-18(20-13-24-14)19(23)21-11-7-3-6-10-16(21)12-17(22)15-8-4-2-5-9-15/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/t16-/m1/s1
InChIKeyJNVFTMZEITUCGG-MRXNPFEDSA-N
MW326.40 g/mol
LogP3.64
Rot. Bonds4

About 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone

2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone (PubChem CID 124588265) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone
PubChem CID124588265
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone
SMILESCc1ocnc1C(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-14-18(20-13-24-14)19(23)21-11-7-3-6-10-16(21)12-17(22)15-8-4-2-5-9-15/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/t16-/m1/s1
InChIKeyJNVFTMZEITUCGG-MRXNPFEDSA-N
XLogP3.64
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone?
The IUPAC name of 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone (CID 124588265) is 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone is Cc1ocnc1C(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone?
The InChIKey is JNVFTMZEITUCGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-18(20-13-24-14)19(23)21-11-7-3-6-10-16(21)12-17(22)15-8-4-2-5-9-15/h2,4-5,8-9,13,16H,3,6-7,10-12H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone?
2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone has a molecular weight of 326.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-(5-methyl-1,3-oxazole-4-carbonyl)azepan-2-yl]-1-phenylethanone is sourced from PubChem (CID 124588265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).