[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate

C25H25NO7 — CID 1034249

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H25NO7/c1-2-16-12-18-22(14-21(16)33-25(28)26-6-10-29-11-7-26)32-15-19(24(18)27)17-4-5-20-23(13-17)31-9-3-8-30-20/h4-5,12-15H,2-3,6-11H2,1H3
InChIKeyCAHSNNGXELTAEL-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.01
Rot. Bonds3

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate (PubChem CID 1034249) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
PubChem CID1034249
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H25NO7/c1-2-16-12-18-22(14-21(16)33-25(28)26-6-10-29-11-7-26)32-15-19(24(18)27)17-4-5-20-23(13-17)31-9-3-8-30-20/h4-5,12-15H,2-3,6-11H2,1H3
InChIKeyCAHSNNGXELTAEL-UHFFFAOYSA-N
XLogP4.01
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-[(2-methylphenyl)methoxy]chromen-4-one
CID 4627006
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
propan-2-yl 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetate
CID 2937789
ethyl 2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-6-propylchromen-7-yl]oxyacetate
CID 1307254
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl] 3-cyclopentylpropanoate
CID 4630209
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-6-propylchromen-7-yl]morpholine-4-carboxylate
CID 22303333
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
CID 728458
7-[(2-chlorophenyl)methoxy]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propylchromen-4-one
CID 4627341
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 4629565
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
CID 4224623

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate (CID 1034249) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)N1CCOCC1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The InChIKey is CAHSNNGXELTAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-2-16-12-18-22(14-21(16)33-25(28)26-6-10-29-11-7-26)32-15-19(24(18)27)17-4-5-20-23(13-17)31-9-3-8-30-20/h4-5,12-15H,2-3,6-11H2,1H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxochromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 1034249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).