(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione

C21H21NO4 — CID 57318968

IUPAC(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
SMILESCOc1ccc(C=C2C(=O)O[C@@H](c3ccccc3)[C@@H](C)N(C)C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-14-19(16-7-5-4-6-8-16)26-21(24)18(20(23)22(14)2)13-15-9-11-17(25-3)12-10-15/h4-14,19H,1-3H3/t14-,19-/m1/s1
InChIKeyBIKKUBQIDRIAFB-AUUYWEPGSA-N
MW351.40 g/mol
LogP3.22
Rot. Bonds3

About (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione

(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione (PubChem CID 57318968) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione.

Molecular Properties

Compound Name(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
PubChem CID57318968
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione
SMILESCOc1ccc(C=C2C(=O)O[C@@H](c3ccccc3)[C@@H](C)N(C)C2=O)cc1
InChIInChI=1S/C21H21NO4/c1-14-19(16-7-5-4-6-8-16)26-21(24)18(20(23)22(14)2)13-15-9-11-17(25-3)12-10-15/h4-14,19H,1-3H3/t14-,19-/m1/s1
InChIKeyBIKKUBQIDRIAFB-AUUYWEPGSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-methyl-5-phenylcyclopent-3-en-1-one
CID 98158179
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
(5E)-5-[(4-methoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2054849
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
CID 3102747
(5Z)-5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one
CID 11836579
5-[(4-methoxyphenyl)methylidene]-1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one
CID 4623143
(2Z,5S,6R)-4,5-dimethyl-2-(4-methylpentan-2-ylidene)-6-phenylmorpholin-3-one
CID 132555651
(3Z)-1-ethyl-3-[(4-methoxyphenyl)methylidene]indol-2-one
CID 58795351
(3Z)-3-benzylidene-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10640985
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
(2Z)-2-[(4-methoxyphenyl)methylidene]-3-phenylcyclohexan-1-one
CID 68642813
(2R,5S,6R)-2-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
CID 23250645

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The IUPAC name of (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione (CID 57318968) is (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione.
What is the SMILES notation for (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The canonical SMILES for (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione is COc1ccc(C=C2C(=O)O[C@@H](c3ccccc3)[C@@H](C)N(C)C2=O)cc1.
What is the InChIKey of (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
The InChIKey is BIKKUBQIDRIAFB-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14-19(16-7-5-4-6-8-16)26-21(24)18(20(23)22(14)2)13-15-9-11-17(25-3)12-10-15/h4-14,19H,1-3H3/t14-,19-/m1/s1.
What are the key properties of (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione?
(2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione has a molecular weight of 351.40 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-[(4-methoxyphenyl)methylidene]-3,4-dimethyl-2-phenyl-1,4-oxazepane-5,7-dione is sourced from PubChem (CID 57318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).