(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide

C21H24N2O6 — CID 86671987

IUPAC(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C21H24N2O6/c1-14(24)23-12-21(13-23)11-17(25)16-10-15(5-7-18(16)28-21)6-8-19(26)22-29-20-4-2-3-9-27-20/h5-8,10,20H,2-4,9,11-13H2,1H3,(H,22,26)/b8-6+
InChIKeyOKZKAIZPECQOQI-SOFGYWHQSA-N
MW400.43 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 86671987) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID86671987
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
SMILESCC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1
InChIInChI=1S/C21H24N2O6/c1-14(24)23-12-21(13-23)11-17(25)16-10-15(5-7-18(16)28-21)6-8-19(26)22-29-20-4-2-3-9-27-20/h5-8,10,20H,2-4,9,11-13H2,1H3,(H,22,26)/b8-6+
InChIKeyOKZKAIZPECQOQI-SOFGYWHQSA-N
XLogP1.84
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (CID 86671987) is (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide is CC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OKZKAIZPECQOQI-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14(24)23-12-21(13-23)11-17(25)16-10-15(5-7-18(16)28-21)6-8-19(26)22-29-20-4-2-3-9-27-20/h5-8,10,20H,2-4,9,11-13H2,1H3,(H,22,26)/b8-6+.
What are the key properties of (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 400.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 86671987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).