4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C34H35FN2O5 — CID 2722341

About 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 2722341) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 2722341
• Molecular Formula: C34H35FN2O5
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.25
• IUPAC Name: 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: CCCCCOc1ccc([C@@H]2[C@@H]3C(=O)C[C@@H](c4ccc(F)cc4)C=C3Nc3ccccc3N2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C34H35FN2O5/c1-2-3-6-19-42-26-15-11-23(12-16-26)34-33-28(20-24(21-30(33)38)22-9-13-25(35)14-10-22)36-27-7-4-5-8-29(27)37(34)31(39)17-18-32(40)41/h4-5,7-16,20,24,33-34,36H,2-3,6,17-19,21H2,1H3,(H,40,41)/t24-,33-,34+/m0/s1
• InChIKey: FUEBERVTYROGHV-SVPGVVHUSA-N
• XLogP: 7.02
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 2722341) is 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CCCCCOc1ccc([C@@H]2[C@@H]3C(=O)C[C@@H](c4ccc(F)cc4)C=C3Nc3ccccc3N2C(=O)CCC(=O)O)cc1.

What is the InChIKey of 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is FUEBERVTYROGHV-SVPGVVHUSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-2-3-6-19-42-26-15-11-23(12-16-26)34-33-28(20-24(21-30(33)38)22-9-13-25(35)14-10-22)36-27-7-4-5-8-29(27)37(34)31(39)17-18-32(40)41/h4-5,7-16,20,24,33-34,36H,2-3,6,17-19,21H2,1H3,(H,40,41)/t24-,33-,34+/m0/s1.

What are the key properties of 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 570.66 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,6aS,9R)-9-(4-fluorophenyl)-7-oxo-6-(4-pentoxyphenyl)-6a,8,9,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2722341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).