methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

C31H32N2O3 — CID 40909675

About methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 40909675) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
• PubChem CID: 40909675
• Molecular Formula: C31H32N2O3
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.24
• IUPAC Name: methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1
• InChI: InChI=1S/C31H32N2O3/c1-31(2,3)23-15-13-19(14-16-23)22-17-26-28(27(34)18-22)29(33-25-8-6-5-7-24(25)32-26)20-9-11-21(12-10-20)30(35)36-4/h5-16,22,29,32-33H,17-18H2,1-4H3/t22-,29+/m0/s1
• InChIKey: VLILULKVPHHGKL-PZGXJGMVSA-N
• XLogP: 6.75
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?

The IUPAC name of methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 40909675) is methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

What is the SMILES notation for methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?

The canonical SMILES for methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1.

What is the InChIKey of methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?

The InChIKey is VLILULKVPHHGKL-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-31(2,3)23-15-13-19(14-16-23)22-17-26-28(27(34)18-22)29(33-25-8-6-5-7-24(25)32-26)20-9-11-21(12-10-20)30(35)36-4/h5-16,22,29,32-33H,17-18H2,1-4H3/t22-,29+/m0/s1.

What are the key properties of methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?

methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 480.61 g/mol, XLogP of 6.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 40909675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).