[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate

C21H17NO7 — CID 7968387

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H17NO7/c23-15-11-19(29-16-5-2-1-4-14(15)16)21(25)28-12-20(24)22-13-6-7-17-18(10-13)27-9-3-8-26-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,22,24)
InChIKeyPNBLJLDDBKRKTJ-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.75
Rot. Bonds4

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate (PubChem CID 7968387) has the molecular formula C21H17NO7 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
PubChem CID7968387
Molecular FormulaC21H17NO7
Molecular Weight395.37 g/mol
Exact Mass395.10
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H17NO7/c23-15-11-19(29-16-5-2-1-4-14(15)16)21(25)28-12-20(24)22-13-6-7-17-18(10-13)27-9-3-8-26-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,22,24)
InChIKeyPNBLJLDDBKRKTJ-UHFFFAOYSA-N
XLogP2.75
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2432321
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2435637
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 4839115
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838129
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate (CID 7968387) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate is O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
The InChIKey is PNBLJLDDBKRKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO7/c23-15-11-19(29-16-5-2-1-4-14(15)16)21(25)28-12-20(24)22-13-6-7-17-18(10-13)27-9-3-8-26-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,22,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-oxochromene-2-carboxylate is sourced from PubChem (CID 7968387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).