[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate

C27H25NO6 — CID 55398886

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C27H25NO6/c29-23(21-12-13-24-25(17-21)33-15-7-14-32-24)18-34-27(31)22(16-19-8-3-1-4-9-19)28-26(30)20-10-5-2-6-11-20/h1-6,8-13,17,22H,7,14-16,18H2,(H,28,30)
InChIKeyYTJZLLFNNXNMLJ-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.62
Rot. Bonds8

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 55398886) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
PubChem CID55398886
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C27H25NO6/c29-23(21-12-13-24-25(17-21)33-15-7-14-32-24)18-34-27(31)22(16-19-8-3-1-4-9-19)28-26(30)20-10-5-2-6-11-20/h1-6,8-13,17,22H,7,14-16,18H2,(H,28,30)
InChIKeyYTJZLLFNNXNMLJ-UHFFFAOYSA-N
XLogP3.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
[2-(1-benzofuran-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2340919
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]-4-methoxybenzamide
CID 5214902
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(4-benzamidophenyl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55925984
N-[1-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55460910
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 41114917
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2582585
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-benzamido-3-phenylpropanoate
CID 7689318
(2-benzamido-2-oxoethyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 29482335
[2-(4-methylphenyl)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7030612

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 55398886) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate is O=C(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The InChIKey is YTJZLLFNNXNMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c29-23(21-12-13-24-25(17-21)33-15-7-14-32-24)18-34-27(31)22(16-19-8-3-1-4-9-19)28-26(30)20-10-5-2-6-11-20/h1-6,8-13,17,22H,7,14-16,18H2,(H,28,30).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 459.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 55398886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).