methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

C32H32N2O4 — CID 1044554

About methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 1044554) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
• PubChem CID: 1044554
• Molecular Formula: C32H32N2O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.24
• IUPAC Name: methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate
• SMILES: COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C32H32N2O4/c1-20(2)17-29(36)34-27-12-8-7-11-25(27)33-26-18-24(21-9-5-4-6-10-21)19-28(35)30(26)31(34)22-13-15-23(16-14-22)32(37)38-3/h4-16,20,24,31,33H,17-19H2,1-3H3/t24-,31+/m1/s1
• InChIKey: CLXOGWXCTKHVCL-XJFCNFDWSA-N
• XLogP: 6.42
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The IUPAC name of methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 1044554) is methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate.

What is the SMILES notation for methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The canonical SMILES for methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)CC(C)C)cc1.

What is the InChIKey of methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

The InChIKey is CLXOGWXCTKHVCL-XJFCNFDWSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-20(2)17-29(36)34-27-12-8-7-11-25(27)33-26-18-24(21-9-5-4-6-10-21)19-28(35)30(26)31(34)22-13-15-23(16-14-22)32(37)38-3/h4-16,20,24,31,33H,17-19H2,1-3H3/t24-,31+/m1/s1.

What are the key properties of methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate?

methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 508.62 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(6S,9R)-5-(3-methylbutanoyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 1044554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).