3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one

C20H26N2O2 — CID 97313178

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCCC[C@@H]1c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-15-18(16(2)24-21-15)12-13-20(23)22-14-8-4-7-11-19(22)17-9-5-3-6-10-17/h3,5-6,9-10,19H,4,7-8,11-14H2,1-2H3/t19-/m1/s1
InChIKeyWYIFFHPMNKYILY-LJQANCHMSA-N
MW326.44 g/mol
LogP4.37
Rot. Bonds4

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one (PubChem CID 97313178) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
PubChem CID97313178
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
SMILESCc1noc(C)c1CCC(=O)N1CCCCC[C@@H]1c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-15-18(16(2)24-21-15)12-13-20(23)22-14-8-4-7-11-19(22)17-9-5-3-6-10-17/h3,5-6,9-10,19H,4,7-8,11-14H2,1-2H3/t19-/m1/s1
InChIKeyWYIFFHPMNKYILY-LJQANCHMSA-N
XLogP4.37
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-phenylpyrrolidin-1-yl]propan-1-one
CID 94578579
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 75459962
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]ethanone
CID 97313180
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propan-1-one
CID 124835282
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 94631075
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
CID 56794218
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 124953230
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43421365
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938528
1-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 87052185

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one (CID 97313178) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one is Cc1noc(C)c1CCC(=O)N1CCCCC[C@@H]1c1ccccc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one?
The InChIKey is WYIFFHPMNKYILY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-18(16(2)24-21-15)12-13-20(23)22-14-8-4-7-11-19(22)17-9-5-3-6-10-17/h3,5-6,9-10,19H,4,7-8,11-14H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one has a molecular weight of 326.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one is sourced from PubChem (CID 97313178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).