4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C32H31FN2O7 — CID 3411422

About 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 3411422) has the molecular formula C32H31FN2O7 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 3411422
• Molecular Formula: C32H31FN2O7
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.21
• IUPAC Name: 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: COc1cc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2cccc(F)c2)cc(OC)c1OC
• InChI: InChI=1S/C32H31FN2O7/c1-40-26-16-20(17-27(41-2)32(26)42-3)19-14-23-30(25(36)15-19)31(18-7-6-8-21(33)13-18)35(28(37)11-12-29(38)39)24-10-5-4-9-22(24)34-23/h4-10,13,16-17,19,31,34H,11-12,14-15H2,1-3H3,(H,38,39)
• InChIKey: ATWFLZVWWLZNAF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 3411422) is 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1cc(C2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)O)C3c2cccc(F)c2)cc(OC)c1OC.

What is the InChIKey of 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is ATWFLZVWWLZNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O7/c1-40-26-16-20(17-27(41-2)32(26)42-3)19-14-23-30(25(36)15-19)31(18-7-6-8-21(33)13-18)35(28(37)11-12-29(38)39)24-10-5-4-9-22(24)34-23/h4-10,13,16-17,19,31,34H,11-12,14-15H2,1-3H3,(H,38,39).

What are the key properties of 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 574.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(3-fluorophenyl)-7-oxo-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 3411422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).