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

C16H15N3O5 — CID 7985432

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15N3O5/c20-15(10-24-16(21)12-9-17-4-5-18-12)19-11-2-3-13-14(8-11)23-7-1-6-22-13/h2-5,8-9H,1,6-7,10H2,(H,19,20)
InChIKeyMCYFCAZROZBZLL-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.43
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7985432) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7985432
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
SMILESO=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15N3O5/c20-15(10-24-16(21)12-9-17-4-5-18-12)19-11-2-3-13-14(8-11)23-7-1-6-22-13/h2-5,8-9H,1,6-7,10H2,(H,19,20)
InChIKeyMCYFCAZROZBZLL-UHFFFAOYSA-N
XLogP1.43
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 9196481
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
[2-(4-fluoroanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985770
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196633
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7246843
[2-(4-carbamoylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2119071
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474
[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] 3,4,5-trimethoxybenzoate
CID 8012995
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(methylamino)benzoate
CID 7372998

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate (CID 7985432) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate is O=C(COC(=O)c1cnccn1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is MCYFCAZROZBZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-15(10-24-16(21)12-9-17-4-5-18-12)19-11-2-3-13-14(8-11)23-7-1-6-22-13/h2-5,8-9H,1,6-7,10H2,(H,19,20).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 1.43, 4 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] pyrazine-2-carboxylate is sourced from PubChem (CID 7985432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).