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

C21H24N2O6 — CID 123145545

IUPAC3-(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=CC(=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)
InChIKeyOKZKAIZPECQOQI-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.84
Rot. Bonds4

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

3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 123145545) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID123145545
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name3-(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=CC(=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)
InChIKeyOKZKAIZPECQOQI-UHFFFAOYSA-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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Related Compounds

(E)-3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671987
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671989
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-azetidine]-1'-carboxylate
CID 86671981
tert-butyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 87258264
tert-butyl 6-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 123661027
N-(oxan-2-yloxy)-3-(4-oxo-1'-propan-2-ylspiro[3H-chromene-2,4'-piperidine]-6-yl)prop-2-enamide
CID 123526344
ethyl 6-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 87258285
(E)-3-(1'-benzyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide
CID 86671980
N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123991308
(E)-N-(oxan-2-yloxy)-3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 87208871
N-(oxan-2-yloxy)-3-[4-oxo-1'-(3-phenylpropyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enamide
CID 123769493
tert-butyl 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-3-oxospiro[1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 91521592

Frequently Asked Questions

What is the IUPAC name of 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide (CID 123145545) is 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 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for 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=CC(=O)NOC4CCCCO4)ccc3O2)C1.
What is the InChIKey of 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is OKZKAIZPECQOQI-UHFFFAOYSA-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).
What are the key properties of 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide?
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 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 123145545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).