tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C22H28N4O4 — CID 69339913

IUPACtert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)nn1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-9-16-6-5-15(13-17(16)10-12-26)14-29-19-8-7-18(24-25-19)20(27)23-4/h5-8,13H,9-12,14H2,1-4H3,(H,23,27)
InChIKeyOAJWDTFRTFYDIG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 69339913) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID69339913
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nametert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)nn1
InChIInChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-9-16-6-5-15(13-17(16)10-12-26)14-29-19-8-7-18(24-25-19)20(27)23-4/h5-8,13H,9-12,14H2,1-4H3,(H,23,27)
InChIKeyOAJWDTFRTFYDIG-UHFFFAOYSA-N
XLogP2.75
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Related Compounds

6-[[3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]pyridine-3-carboxylic acid
CID 69340071
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
tert-butyl 7-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 7-(benzylcarbamoyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67161584
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
5-tert-butyl-8-[[5-(methylcarbamoyl)-2-pyridinyl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
CID 69348795

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 69339913) is tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CNC(=O)c1ccc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)CC3)nn1.
What is the InChIKey of tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is OAJWDTFRTFYDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-22(2,3)30-21(28)26-11-9-16-6-5-15(13-17(16)10-12-26)14-29-19-8-7-18(24-25-19)20(27)23-4/h5-8,13H,9-12,14H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[6-(methylcarbamoyl)pyridazin-3-yl]oxymethyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 69339913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).