[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

C23H22N2O6 — CID 16505050

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22N2O6/c26-22(25-16-8-9-20-21(13-16)30-12-4-11-29-20)15-31-23(27)18-6-1-2-7-19(18)24-14-17-5-3-10-28-17/h1-3,5-10,13,24H,4,11-12,14-15H2,(H,25,26)
InChIKeyYESQBCCIAWPBCA-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.85
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 16505050) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID16505050
Molecular FormulaC23H22N2O6
Molecular Weight422.44 g/mol
Exact Mass422.15
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
SMILESO=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C23H22N2O6/c26-22(25-16-8-9-20-21(13-16)30-12-4-11-29-20)15-31-23(27)18-6-1-2-7-19(18)24-14-17-5-3-10-28-17/h1-3,5-10,13,24H,4,11-12,14-15H2,(H,25,26)
InChIKeyYESQBCCIAWPBCA-UHFFFAOYSA-N
XLogP3.85
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613689
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613749
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998
(2-anilino-2-oxoethyl) 2-(furan-2-ylmethylamino)benzoate
CID 2613781
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224212
[2-(3,5-dicarbamoylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 4840922
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150083
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7150042
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7373054
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7224219

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate (CID 16505050) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate is O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is YESQBCCIAWPBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c26-22(25-16-8-9-20-21(13-16)30-12-4-11-29-20)15-31-23(27)18-6-1-2-7-19(18)24-14-17-5-3-10-28-17/h1-3,5-10,13,24H,4,11-12,14-15H2,(H,25,26).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 422.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 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] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 16505050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).