[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone

C21H20N2O3 — CID 138998156

IUPAC[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCCOC(c2ccccc2)C1
InChIInChI=1S/C21H20N2O3/c24-21(18-9-7-17(8-10-18)19-13-22-15-26-19)23-11-4-12-25-20(14-23)16-5-2-1-3-6-16/h1-3,5-10,13,15,20H,4,11-12,14H2
InChIKeyVUJNMUGEXQXPDH-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.95
Rot. Bonds3

About [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone

[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone (PubChem CID 138998156) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
PubChem CID138998156
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
SMILESO=C(c1ccc(-c2cnco2)cc1)N1CCCOC(c2ccccc2)C1
InChIInChI=1S/C21H20N2O3/c24-21(18-9-7-17(8-10-18)19-13-22-15-26-19)23-11-4-12-25-20(14-23)16-5-2-1-3-6-16/h1-3,5-10,13,15,20H,4,11-12,14H2
InChIKeyVUJNMUGEXQXPDH-UHFFFAOYSA-N
XLogP3.95
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 155505083
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
N,N-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidine-3-carboxamide
CID 47085209
(6-fluoro-3-pyridinyl)-(2-phenylmorpholin-4-yl)methanone
CID 63979909
(2-phenylmorpholin-4-yl)-(4-propan-2-ylphenyl)methanone
CID 84510718
[4-(4-methylpiperazin-1-yl)phenyl]-(2-phenylmorpholin-4-yl)methanone
CID 131903363
[(5aS,8aS)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 95770737
1-phenyl-3-[4-(2-phenylmorpholine-4-carbonyl)phenyl]urea
CID 71898747
(2-phenyl-1,4-oxazepan-4-yl)-(5-pyridin-3-ylthiophen-2-yl)methanone
CID 154840190
N-[4-(2-phenylmorpholine-4-carbonyl)phenyl]benzamide
CID 42944919
[4-(5-methylpyrazol-1-yl)phenyl]-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 31415549
(1-methylindol-6-yl)-[(2R)-2-phenylmorpholin-4-yl]methanone
CID 51972804

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone (CID 138998156) is [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone is O=C(c1ccc(-c2cnco2)cc1)N1CCCOC(c2ccccc2)C1.
What is the InChIKey of [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is VUJNMUGEXQXPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-21(18-9-7-17(8-10-18)19-13-22-15-26-19)23-11-4-12-25-20(14-23)16-5-2-1-3-6-16/h1-3,5-10,13,15,20H,4,11-12,14H2.
What are the key properties of [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone?
[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 348.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 138998156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).