[4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate

C24H26N2O3 — CID 1079136

About [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate

[4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate (PubChem CID 1079136) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate.

Molecular Properties

• Compound Name: [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate
• PubChem CID: 1079136
• Molecular Formula: C24H26N2O3
• Molecular Weight: 390.48 g/mol
• Exact Mass: 390.19
• IUPAC Name: [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate
• SMILES: CCC(=O)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C24H26N2O3/c1-4-21(28)29-16-11-9-15(10-12-16)23-22-19(13-24(2,3)14-20(22)27)25-17-7-5-6-8-18(17)26-23/h5-12,23,25-26H,4,13-14H2,1-3H3/t23-/m1/s1
• InChIKey: LPSHAGAMTUFCKH-HSZRJFAPSA-N
• XLogP: 5.22
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate?

The IUPAC name of [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate (CID 1079136) is [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate.

What is the SMILES notation for [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate?

The canonical SMILES for [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate is CCC(=O)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate?

The InChIKey is LPSHAGAMTUFCKH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-4-21(28)29-16-11-9-15(10-12-16)23-22-19(13-24(2,3)14-20(22)27)25-17-7-5-6-8-18(17)26-23/h5-12,23,25-26H,4,13-14H2,1-3H3/t23-/m1/s1.

What are the key properties of [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate?

[4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate has a molecular weight of 390.48 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6R)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-6-yl]phenyl] propanoate is sourced from PubChem (CID 1079136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).