[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

C21H22BrNO7 — CID 31188010

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H22BrNO7/c1-3-27-20-15(22)9-13(10-18(20)26-2)21(25)30-12-19(24)23-14-5-6-16-17(11-14)29-8-4-7-28-16/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyMQRBCQURIGJTGI-UHFFFAOYSA-N
MW480.31 g/mol
LogP3.81
Rot. Bonds7

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 31188010) has the molecular formula C21H22BrNO7 and a molecular weight of 480.31 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID31188010
Molecular FormulaC21H22BrNO7
Molecular Weight480.31 g/mol
Exact Mass479.06
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1OC
InChIInChI=1S/C21H22BrNO7/c1-3-27-20-15(22)9-13(10-18(20)26-2)21(25)30-12-19(24)23-14-5-6-16-17(11-14)29-8-4-7-28-16/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,24)
InChIKeyMQRBCQURIGJTGI-UHFFFAOYSA-N
XLogP3.81
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 8012995
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 31182948
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517088
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503485
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate (CID 31188010) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1OC.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is MQRBCQURIGJTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO7/c1-3-27-20-15(22)9-13(10-18(20)26-2)21(25)30-12-19(24)23-14-5-6-16-17(11-14)29-8-4-7-28-16/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 480.31 g/mol, XLogP of 3.81, 7 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] 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 31188010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).