N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide

C14H14N4O3 — CID 104669162

IUPACN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccnnc1)OCCCO2
InChIInChI=1S/C14H14N4O3/c15-10-6-12-13(21-5-1-4-20-12)7-11(10)18-14(19)9-2-3-16-17-8-9/h2-3,6-8H,1,4-5,15H2,(H,18,19)
InChIKeyFQTVYPMYSDMRQP-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.47
Rot. Bonds2

About N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide (PubChem CID 104669162) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide
PubChem CID104669162
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide
SMILESNc1cc2c(cc1NC(=O)c1ccnnc1)OCCCO2
InChIInChI=1S/C14H14N4O3/c15-10-6-12-13(21-5-1-4-20-12)7-11(10)18-14(19)9-2-3-16-17-8-9/h2-3,6-8H,1,4-5,15H2,(H,18,19)
InChIKeyFQTVYPMYSDMRQP-UHFFFAOYSA-N
XLogP1.47
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-pyrazolecarboxamide
CID 5301257
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4464934
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridine-3-carboxamide
CID 32175973
6-(3,4-Dimethoxyphenyl)pyrido[4,3-c]pyridazin-5-one
CID 15707718
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30795852
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 32177791
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 32287546
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 3249821
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazole-4-carboxamide
CID 5068643
1-Ethyl-3,3,5-trimethyl-7-[3-(pyridazin-4-ylmethylamino)propoxy]-1,5-benzodiazepine-2,4-dione
CID 68672715
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxamide
CID 9451673
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpyrazole-4-carboxamide
CID 17433508

Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide?
The IUPAC name of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide (CID 104669162) is N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide.
What is the SMILES notation for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide?
The canonical SMILES for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide is Nc1cc2c(cc1NC(=O)c1ccnnc1)OCCCO2.
What is the InChIKey of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide?
The InChIKey is FQTVYPMYSDMRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c15-10-6-12-13(21-5-1-4-20-12)7-11(10)18-14(19)9-2-3-16-17-8-9/h2-3,6-8H,1,4-5,15H2,(H,18,19).
What are the key properties of N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide?
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide has a molecular weight of 286.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 104669162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).