6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C21H21IN2O — CID 4148632

About 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 4148632) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4148632
• Molecular Formula: C21H21IN2O
• Molecular Weight: 444.32 g/mol
• Exact Mass: 444.07
• IUPAC Name: 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)C=C2Nc3ccccc3NC(c3cccc(I)c3)C2C(=O)C1
• InChI: InChI=1S/C21H21IN2O/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(22)10-13)24-16-9-4-3-8-15(16)23-17/h3-11,19-20,23-24H,12H2,1-2H3
• InChIKey: KICQPCUGZWVKSX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 4148632) is 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)C=C2Nc3ccccc3NC(c3cccc(I)c3)C2C(=O)C1.

What is the InChIKey of 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is KICQPCUGZWVKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O/c1-21(2)11-17-19(18(25)12-21)20(13-6-5-7-14(22)10-13)24-16-9-4-3-8-15(16)23-17/h3-11,19-20,23-24H,12H2,1-2H3.

What are the key properties of 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 444.32 g/mol, XLogP of 5.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-iodophenyl)-9,9-dimethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4148632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).