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

C21H24ClN3O2 — CID 66706661

IUPACtert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C#CN3C=CC=CN3)c2CC1
InChIInChI=1S/C21H24ClN3O2/c1-21(2,3)27-20(26)24-13-8-16-6-7-19(22)18(17(16)9-14-24)10-15-25-12-5-4-11-23-25/h4-7,11-12,23H,8-9,13-14H2,1-3H3
InChIKeyUCMBYAPAKXSKMT-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.83
Rot. Bonds

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

tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 66706661) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID66706661
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Nametert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C#CN3C=CC=CN3)c2CC1
InChIInChI=1S/C21H24ClN3O2/c1-21(2,3)27-20(26)24-13-8-16-6-7-19(22)18(17(16)9-14-24)10-15-25-12-5-4-11-23-25/h4-7,11-12,23H,8-9,13-14H2,1-3H3
InChIKeyUCMBYAPAKXSKMT-UHFFFAOYSA-N
XLogP3.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[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-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
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 7-chloro-6-[[4-(cycloheptylcarbamoyl)anilino]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 67337338
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
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-10-fluoro-11-oxo-2,4,5,6-tetrahydro-1H-azepino[4,5-b]quinoline-3-carboxylate
CID 118902514
tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706728
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-(2-hydroxyethylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18943683
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 66706661) is tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(C#CN3C=CC=CN3)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is UCMBYAPAKXSKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-21(2,3)27-20(26)24-13-8-16-6-7-19(22)18(17(16)9-14-24)10-15-25-12-5-4-11-23-25/h4-7,11-12,23H,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 385.90 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[2-(1H-pyridazin-2-yl)ethynyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 66706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).