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

C18H17FN2O5 — CID 27998090

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H17FN2O5/c19-11-2-4-13(14(20)8-11)18(23)26-10-17(22)21-12-3-5-15-16(9-12)25-7-1-6-24-15/h2-5,8-9H,1,6-7,10,20H2,(H,21,22)
InChIKeyBFJYPRLACREJJH-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.36
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 27998090) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID27998090
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H17FN2O5/c19-11-2-4-13(14(20)8-11)18(23)26-10-17(22)21-12-3-5-15-16(9-12)25-7-1-6-24-15/h2-5,8-9H,1,6-7,10,20H2,(H,21,22)
InChIKeyBFJYPRLACREJJH-UHFFFAOYSA-N
XLogP2.36
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
[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] 2-(methylamino)benzoate
CID 7372998
[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] 2-nitrobenzoate
CID 7463573
[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 16567332
[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-[(2-phenylacetyl)amino]benzoate
CID 31187385
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133179
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611502
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-aminopyridine-3-carboxylate
CID 8893764
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863112

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 27998090) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is BFJYPRLACREJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c19-11-2-4-13(14(20)8-11)18(23)26-10-17(22)21-12-3-5-15-16(9-12)25-7-1-6-24-15/h2-5,8-9H,1,6-7,10,20H2,(H,21,22).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 360.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 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-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27998090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).