2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate

C36H32N4O6S2 — CID 89001216

IUPAC2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate
SMILESO=C(NC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=CC2C=CC=CC21
InChIInChI=1S/C36H32N4O6S2/c41-33(39-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)39)37-35(43)45-21-23-47-48-24-22-46-36(44)38-34(42)40-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)40/h1-20,25,29H,21-24H2,(H,37,41,43)(H,38,42,44)
InChIKeyIWIFXGDCOWMDOR-UHFFFAOYSA-N
MW680.81 g/mol
LogP8.03
Rot. Bonds7

About 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate (PubChem CID 89001216) has the molecular formula C36H32N4O6S2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate.

Molecular Properties

Compound Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate
PubChem CID89001216
Molecular FormulaC36H32N4O6S2
Molecular Weight680.81 g/mol
Exact Mass680.18
IUPAC Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate
SMILESO=C(NC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=CC2C=CC=CC21
InChIInChI=1S/C36H32N4O6S2/c41-33(39-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)39)37-35(43)45-21-23-47-48-24-22-46-36(44)38-34(42)40-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)40/h1-20,25,29H,21-24H2,(H,37,41,43)(H,38,42,44)
InChIKeyIWIFXGDCOWMDOR-UHFFFAOYSA-N
XLogP8.03
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
CID 58492999
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
CID 58607973
bis(benzo[b][1]benzazepine-11-carboxamide);propanedioic acid
CID 139194666
1-benzo[b][1]benzazepin-11-yl-2-[2-(2-benzo[b][1]benzazepin-11-yl-2-oxoethoxy)ethoxy]ethanone
CID 90679975
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
2-methylpropyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 141096762
ethyl 2-(1-ethoxy-1,3-dioxobutan-2-yl)-2H-quinoline-1-carboxylate
CID 101357710
ethyl 2-(3-diazo-4-methoxy-2,4-dioxobutyl)-2H-quinoline-1-carboxylate
CID 101445569
(2S)-2-[(2S)-1-methoxycarbonyl-2H-quinolin-2-yl]propanoic acid
CID 102476884
phenyl benzo[b][1]benzazepine-11-carboxylate
CID 110168207
benzo[b][1]benzazepine-11-carbonylazanium bromide
CID 139146710
1-benzo[b][1]benzazepin-11-yl-2-(cyclohexylamino)ethanone
CID 744086

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate?
The IUPAC name of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate (CID 89001216) is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate.
What is the SMILES notation for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate?
The canonical SMILES for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate is O=C(NC(=O)N1c2ccccc2C=Cc2ccccc21)OCCSSCCOC(=O)NC(=O)N1c2ccccc2C=CC2C=CC=CC21.
What is the InChIKey of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate?
The InChIKey is IWIFXGDCOWMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O6S2/c41-33(39-29-13-5-1-9-25(29)17-18-26-10-2-6-14-30(26)39)37-35(43)45-21-23-47-48-24-22-46-36(44)38-34(42)40-31-15-7-3-11-27(31)19-20-28-12-4-8-16-32(28)40/h1-20,25,29H,21-24H2,(H,37,41,43)(H,38,42,44).
What are the key properties of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate?
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate has a molecular weight of 680.81 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-(4a,11a-dihydrobenzo[b][1]benzazepine-11-carbonyl)carbamate is sourced from PubChem (CID 89001216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).