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

C21H20ClNO5 — CID 8589028

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20ClNO5/c22-15-4-2-14(3-5-15)21(8-9-21)20(25)28-13-19(24)23-16-6-7-17-18(12-16)27-11-1-10-26-17/h2-7,12H,1,8-11,13H2,(H,23,24)
InChIKeyQFAWFMIIOBKJCS-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.71
Rot. Bonds5

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 8589028) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID8589028
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESO=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H20ClNO5/c22-15-4-2-14(3-5-15)21(8-9-21)20(25)28-13-19(24)23-16-6-7-17-18(12-16)27-11-1-10-26-17/h2-7,12H,1,8-11,13H2,(H,23,24)
InChIKeyQFAWFMIIOBKJCS-UHFFFAOYSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate 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-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-(3-acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589110
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46649060
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531543
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,4,6-trichlorophenoxy)acetamide
CID 18206805
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589291
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 24531461
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724496

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 8589028) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is O=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is QFAWFMIIOBKJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c22-15-4-2-14(3-5-15)21(8-9-21)20(25)28-13-19(24)23-16-6-7-17-18(12-16)27-11-1-10-26-17/h2-7,12H,1,8-11,13H2,(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 8589028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).