tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

C21H24Cl2N2O2S — CID 86629659

IUPACtert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(Cl)nc3)c2CC1
InChIInChI=1S/C21H24Cl2N2O2S/c1-21(2,3)27-20(26)25-10-8-15-5-6-17(22)19(16(15)9-11-25)28-13-14-4-7-18(23)24-12-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyHOULIZIOZSEUSB-UHFFFAOYSA-N
MW439.41 g/mol
LogP6.02
Rot. Bonds3

About tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (PubChem CID 86629659) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
PubChem CID86629659
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC Nametert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(Cl)nc3)c2CC1
InChIInChI=1S/C21H24Cl2N2O2S/c1-21(2,3)27-20(26)25-10-8-15-5-6-17(22)19(16(15)9-11-25)28-13-14-4-7-18(23)24-12-14/h4-7,12H,8-11,13H2,1-3H3
InChIKeyHOULIZIOZSEUSB-UHFFFAOYSA-N
XLogP6.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-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
tert-butyl 7-chloro-6-[[4-(cyclohexylmethoxy)phenyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706741
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-[[5-[2-(4-fluorophenyl)ethenyl]-2-pyridinyl]methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706950
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-cyano-6-[(4-fluorophenyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66707065
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276
tert-butyl 7-chloro-6-(1-pyridazin-3-ylethylsulfanyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66706728
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875
2-chloro-5-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371628
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
CID 138977380

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate (CID 86629659) is tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Cl)c(SCc3ccc(Cl)nc3)c2CC1.
What is the InChIKey of tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
The InChIKey is HOULIZIOZSEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-21(2,3)27-20(26)25-10-8-15-5-6-17(22)19(16(15)9-11-25)28-13-14-4-7-18(23)24-12-14/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate?
tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate has a molecular weight of 439.41 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-6-[(6-chloro-3-pyridinyl)methylsulfanyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate is sourced from PubChem (CID 86629659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).