1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one

C14H17NO2 — CID 126814843

IUPAC1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCOC(c2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-2-14(16)15-9-6-10-17-13(11-15)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2
InChIKeyVFEIPBRPPIGPNO-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.16
Rot. Bonds2

About 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one

1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one (PubChem CID 126814843) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
PubChem CID126814843
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCOC(c2ccccc2)C1
InChIInChI=1S/C14H17NO2/c1-2-14(16)15-9-6-10-17-13(11-15)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2
InChIKeyVFEIPBRPPIGPNO-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylmorpholin-4-yl)but-2-en-1-one
CID 112727078
[(2S)-oxolan-2-yl]-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 51710322
morpholin-4-yl-(2-phenylmorpholin-4-yl)methanone
CID 110291317
1-[(2R)-2-[4-(2-methyl-3-pyridinyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 172888077
1-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
CID 166409198
[4-(1,3-oxazol-5-yl)phenyl]-(2-phenyl-1,4-oxazepan-4-yl)methanone
CID 138998156
(2-phenylmorpholin-4-yl)-piperidin-2-ylmethanone
CID 60962617
2-(cyclopentylamino)-1-(2-phenylmorpholin-4-yl)ethanone
CID 60963934
1-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]prop-2-en-1-one
CID 126841376
3-amino-1-(2-phenylmorpholin-4-yl)propan-1-one;hydrochloride
CID 119278810
(2-phenyl-1,4-oxazepan-4-yl)-(5-pyridin-3-ylthiophen-2-yl)methanone
CID 154840190
(2-phenylmorpholin-4-yl)-(4-propan-2-ylphenyl)methanone
CID 84510718

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one (CID 126814843) is 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCCOC(c2ccccc2)C1.
What is the InChIKey of 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
The InChIKey is VFEIPBRPPIGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-14(16)15-9-6-10-17-13(11-15)12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2.
What are the key properties of 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one?
1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-1,4-oxazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 126814843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).