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

C19H16F3NO5 — CID 7838129

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)14-5-2-1-4-13(14)18(25)28-11-17(24)23-12-6-7-15-16(10-12)27-9-3-8-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,23,24)
InChIKeyKFTXKXVHAHYCFY-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.66
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7838129) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7838129
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)14-5-2-1-4-13(14)18(25)28-11-17(24)23-12-6-7-15-16(10-12)27-9-3-8-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,23,24)
InChIKeyKFTXKXVHAHYCFY-UHFFFAOYSA-N
XLogP3.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(methylamino)benzoate
CID 7372998
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-nitrobenzoate
CID 7463573
[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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 27998090
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 16505050
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723451
[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] 4-methylbenzoate
CID 7695925
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromobenzoate
CID 7959084
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 41122374

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7838129) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate is O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is KFTXKXVHAHYCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c20-19(21,22)14-5-2-1-4-13(14)18(25)28-11-17(24)23-12-6-7-15-16(10-12)27-9-3-8-26-15/h1-2,4-7,10H,3,8-9,11H2,(H,23,24).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 395.33 g/mol, XLogP of 3.66, 4 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] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).