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

C26H27NO7 — CID 1427171

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C26H27NO7/c1-3-17-13-19-22(15-21(17)34-26(29)27-7-11-30-12-8-27)33-16(2)24(25(19)28)18-5-6-20-23(14-18)32-10-4-9-31-20/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyPNEKSKYRZQVUIA-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.32
Rot. Bonds3

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

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate (PubChem CID 1427171) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
PubChem CID1427171
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)N1CCOCC1
InChIInChI=1S/C26H27NO7/c1-3-17-13-19-22(15-21(17)34-26(29)27-7-11-30-12-8-27)33-16(2)24(25(19)28)18-5-6-20-23(14-18)32-10-4-9-31-20/h5-6,13-15H,3-4,7-12H2,1-2H3
InChIKeyPNEKSKYRZQVUIA-UHFFFAOYSA-N
XLogP4.32
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate (CID 1427171) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-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-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate is CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)N1CCOCC1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
The InChIKey is PNEKSKYRZQVUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-3-17-13-19-22(15-21(17)34-26(29)27-7-11-30-12-8-27)33-16(2)24(25(19)28)18-5-6-20-23(14-18)32-10-4-9-31-20/h5-6,13-15H,3-4,7-12H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.32, 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-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 1427171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).