4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C33H34FN3O4 — CID 78434126

About 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 78434126) has the molecular formula C33H34FN3O4 and a molecular weight of 555.65 g/mol. Its IUPAC name is 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 78434126
• Molecular Formula: C33H34FN3O4
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: CCN(CC)c1ccc(C2C3C(=O)CC(c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C33H34FN3O4/c1-3-36(4-2)25-15-11-22(12-16-25)33-32-27(19-23(20-29(32)38)21-9-13-24(34)14-10-21)35-26-7-5-6-8-28(26)37(33)30(39)17-18-31(40)41/h5-16,23,32-33H,3-4,17-20H2,1-2H3,(H,40,41)
• InChIKey: WVVUOOXSSVNDMB-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 90.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 78434126) is 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is CCN(CC)c1ccc(C2C3C(=O)CC(c4ccc(F)cc4)CC3=Nc3ccccc3N2C(=O)CCC(=O)O)cc1.

What is the InChIKey of 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is WVVUOOXSSVNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O4/c1-3-36(4-2)25-15-11-22(12-16-25)33-32-27(19-23(20-29(32)38)21-9-13-24(34)14-10-21)35-26-7-5-6-8-28(26)37(33)30(39)17-18-31(40)41/h5-16,23,32-33H,3-4,17-20H2,1-2H3,(H,40,41).

What are the key properties of 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 555.65 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 78434126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).