N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide

C13H13N3O3 — CID 81257810

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)n1ccnc1
InChIInChI=1S/C13H13N3O3/c17-13(16-5-4-14-9-16)15-10-2-3-11-12(8-10)19-7-1-6-18-11/h2-5,8-9H,1,6-7H2,(H,15,17)
InChIKeyJETYDDWDFKXFKL-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.12
Rot. Bonds1

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide (PubChem CID 81257810) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide
PubChem CID81257810
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)n1ccnc1
InChIInChI=1S/C13H13N3O3/c17-13(16-5-4-14-9-16)15-10-2-3-11-12(8-10)19-7-1-6-18-11/h2-5,8-9H,1,6-7H2,(H,15,17)
InChIKeyJETYDDWDFKXFKL-UHFFFAOYSA-N
XLogP2.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)imidazole-1-carboxamide
CID 81251887
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-[3-(imidazole-1-carbonylamino)-4-methylphenyl]imidazole-1-carboxamide
CID 690741
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)imidazole-1-carboxamide
CID 81257908
N-(3-acetylphenyl)imidazole-1-carboxamide
CID 81258078
N-(3-bromo-4-methylphenyl)imidazole-1-carboxamide
CID 81270282
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylbutanamide
CID 46340042
N-(3,5-dichlorophenyl)imidazole-1-carboxamide
CID 81257838
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56699420
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
CID 81257632

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide (CID 81257810) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide is O=C(Nc1ccc2c(c1)OCCCO2)n1ccnc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide?
The InChIKey is JETYDDWDFKXFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-13(16-5-4-14-9-16)15-10-2-3-11-12(8-10)19-7-1-6-18-11/h2-5,8-9H,1,6-7H2,(H,15,17).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide is sourced from PubChem (CID 81257810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).