(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

C20H17N3O5 — CID 7725154

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H17N3O5/c24-19(9-7-14-6-8-17-18(12-14)27-11-3-10-26-17)28-13-23-20(25)15-4-1-2-5-16(15)21-22-23/h1-2,4-9,12H,3,10-11,13H2/b9-7+
InChIKeyOEHUMOMIQPUZLO-VQHVLOKHSA-N
MW379.37 g/mol
LogP2.17
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (PubChem CID 7725154) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
PubChem CID7725154
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc2c(c1)OCCCO2)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C20H17N3O5/c24-19(9-7-14-6-8-17-18(12-14)27-11-3-10-26-17)28-13-23-20(25)15-4-1-2-5-16(15)21-22-23/h1-2,4-9,12H,3,10-11,13H2/b9-7+
InChIKeyOEHUMOMIQPUZLO-VQHVLOKHSA-N
XLogP2.17
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2125037
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3997259
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725168
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
(3,3-dimethyl-2-oxobutyl) (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724776
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
2-(2-chlorophenoxy)ethyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723978

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate (CID 7725154) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is O=C(/C=C/c1ccc2c(c1)OCCCO2)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
The InChIKey is OEHUMOMIQPUZLO-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17N3O5/c24-19(9-7-14-6-8-17-18(12-14)27-11-3-10-26-17)28-13-23-20(25)15-4-1-2-5-16(15)21-22-23/h1-2,4-9,12H,3,10-11,13H2/b9-7+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate has a molecular weight of 379.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate is sourced from PubChem (CID 7725154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).