methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate

C15H15N3O4 — CID 167970549

IUPACmethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C15H15N3O4/c1-20-15(19)11-4-6-14(18-17-11)16-10-3-5-12-13(9-10)22-8-2-7-21-12/h3-6,9H,2,7-8H2,1H3,(H,16,18)
InChIKeyRUBOUGDXMIIWKL-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.17
Rot. Bonds3

About methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate

methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate (PubChem CID 167970549) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
PubChem CID167970549
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C15H15N3O4/c1-20-15(19)11-4-6-14(18-17-11)16-10-3-5-12-13(9-10)22-8-2-7-21-12/h3-6,9H,2,7-8H2,1H3,(H,16,18)
InChIKeyRUBOUGDXMIIWKL-UHFFFAOYSA-N
XLogP2.17
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate with MolForge

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Related Compounds

N-cyclohexyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazine-3-carboxamide
CID 109113116
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2,4,6-trimethylphenyl)pyridazine-3-carboxamide
CID 109128286
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]propanamide
CID 113050284
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113465
6-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazine-3-carboxamide
CID 109130191
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817
methyl 6-(3-anilinoanilino)pyridazine-3-carboxylate
CID 47053095
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
6-(1,3-benzodioxol-5-ylamino)-N-(5-chloro-2-methoxyphenyl)pyridazine-3-carboxamide
CID 109129115
methyl N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]carbamate
CID 113021680
methyl 6-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]pyridazine-3-carboxylate
CID 56796791

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate (CID 167970549) is methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate is COC(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate?
The InChIKey is RUBOUGDXMIIWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-20-15(19)11-4-6-14(18-17-11)16-10-3-5-12-13(9-10)22-8-2-7-21-12/h3-6,9H,2,7-8H2,1H3,(H,16,18).
What are the key properties of methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate?
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridazine-3-carboxylate is sourced from PubChem (CID 167970549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).