ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate

C13H18N4O4 — CID 110808932

IUPACethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)17-7-3-6-16(8-9-17)12(19)10-4-5-11(18)15-14-10/h4-5H,2-3,6-9H2,1H3,(H,15,18)
InChIKeyRJXKXFXLUWTUKG-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.07
Rot. Bonds2

About ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate

ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110808932) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110808932
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(20)17-7-3-6-16(8-9-17)12(19)10-4-5-11(18)15-14-10/h4-5H,2-3,6-9H2,1H3,(H,15,18)
InChIKeyRJXKXFXLUWTUKG-UHFFFAOYSA-N
XLogP0.07
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(2,6-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108544538
3-[4-(2-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816337
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propylpiperazine-1-carboxamide
CID 110812162
3-(4-ethyl-4-methylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 113229540
3-(4-propylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110804798
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
ethyl 4-[6-(azepane-1-carbonyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109098906
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248
3-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110803019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 110808932) is ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is RJXKXFXLUWTUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-21-13(20)17-7-3-6-16(8-9-17)12(19)10-4-5-11(18)15-14-10/h4-5H,2-3,6-9H2,1H3,(H,15,18).
What are the key properties of ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110808932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).