2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine

C30H23Cl5N2O — CID 157070910

About 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine

2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 157070910) has the molecular formula C30H23Cl5N2O and a molecular weight of 604.79 g/mol. Its IUPAC name is 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

• Compound Name: 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine
• PubChem CID: 157070910
• Molecular Formula: C30H23Cl5N2O
• Molecular Weight: 604.79 g/mol
• Exact Mass: 602.03
• IUPAC Name: 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine
• SMILES: Clc1ccc2c(c1)CCc1cc(Cl)ccc1N2.O=C(CCl)N1c2ccc(Cl)cc2CCc2cc(Cl)ccc21
• InChI: InChI=1S/C16H12Cl3NO.C14H11Cl2N/c17-9-16(21)20-14-5-3-12(18)7-10(14)1-2-11-8-13(19)4-6-15(11)20;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h3-8H,1-2,9H2;3-8,17H,1-2H2
• InChIKey: ACKNKGFVNMSGOD-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine?

The IUPAC name of 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 157070910) is 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine.

What is the SMILES notation for 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine?

The canonical SMILES for 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine is Clc1ccc2c(c1)CCc1cc(Cl)ccc1N2.O=C(CCl)N1c2ccc(Cl)cc2CCc2cc(Cl)ccc21.

What is the InChIKey of 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine?

The InChIKey is ACKNKGFVNMSGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO.C14H11Cl2N/c17-9-16(21)20-14-5-3-12(18)7-10(14)1-2-11-8-13(19)4-6-15(11)20;15-11-3-5-13-9(7-11)1-2-10-8-12(16)4-6-14(10)17-13/h3-8H,1-2,9H2;3-8,17H,1-2H2.

What are the key properties of 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine?

2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 604.79 g/mol, XLogP of 9.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 157070910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).