tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C21H26ClN3O2S — CID 66706728

IUPACtert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2)c1cccnn1
InChIInChI=1S/C21H26ClN3O2S/c1-14(18-6-5-11-23-24-18)28-19-16-10-13-25(20(26)27-21(2,3)4)12-9-15(16)7-8-17(19)22/h5-8,11,14H,9-10,12-13H2,1-4H3
InChIKeyVQSTVABTTQZIRY-UHFFFAOYSA-N
MW419.98 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66706728) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66706728
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Nametert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2)c1cccnn1
InChIInChI=1S/C21H26ClN3O2S/c1-14(18-6-5-11-23-24-18)28-19-16-10-13-25(20(26)27-21(2,3)4)12-9-15(16)7-8-17(19)22/h5-8,11,14H,9-10,12-13H2,1-4H3
InChIKeyVQSTVABTTQZIRY-UHFFFAOYSA-N
XLogP5.32
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-chloro-6-[[4-(pyridine-3-carbonyl)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707138
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 86629659
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 7-chloro-6-[[5-[2-(4-fluorophenyl)ethenyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706950
tert-butyl 7-chloro-6-[[4-[3-(dimethylamino)prop-2-enoyl]phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706905
tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706741
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 6-(dimethylcarbamoylsulfanyl)-7-isocyano-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58074031
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-7-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58073960
tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66706728) is tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2)c1cccnn1.
What is the InChIKey of tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is VQSTVABTTQZIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-14(18-6-5-11-23-24-18)28-19-16-10-13-25(20(26)27-21(2,3)4)12-9-15(16)7-8-17(19)22/h5-8,11,14H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 419.98 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66706728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).