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

C19H17N3O5 — CID 7246843

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(COC(=O)c1cn2ccccc2n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17N3O5/c23-18(20-13-5-6-15-16(10-13)26-9-3-8-25-15)12-27-19(24)14-11-22-7-2-1-4-17(22)21-14/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,23)
InChIKeyKGRKFJWPQFVDEI-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.29
Rot. Bonds4

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

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 7246843) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID7246843
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(COC(=O)c1cn2ccccc2n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H17N3O5/c23-18(20-13-5-6-15-16(10-13)26-9-3-8-25-15)12-27-19(24)14-11-22-7-2-1-4-17(22)21-14/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,23)
InChIKeyKGRKFJWPQFVDEI-UHFFFAOYSA-N
XLogP2.29
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226356
[2-(4-bromo-3-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247028
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-iodobenzoate
CID 16521713
N-(1,3-benzodioxol-5-yl)-2-imidazo[1,2-a]pyridin-2-ylacetamide
CID 42939704
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7587755
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226358
[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-(methylamino)benzoate
CID 7372998
[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] 4-methylbenzoate
CID 7695925
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 7786473

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate (CID 7246843) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate is O=C(COC(=O)c1cn2ccccc2n1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is KGRKFJWPQFVDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c23-18(20-13-5-6-15-16(10-13)26-9-3-8-25-15)12-27-19(24)14-11-22-7-2-1-4-17(22)21-14/h1-2,4-7,10-11H,3,8-9,12H2,(H,20,23).
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 2.29, 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] imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 7246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).