4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

C28H26N2O6 — CID 92733058

About 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid

4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (PubChem CID 92733058) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• PubChem CID: 92733058
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
• SMILES: COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1
• InChI: InChI=1S/C28H26N2O6/c1-35-19-10-8-17(9-11-19)28-27-21(15-18(16-23(27)31)24-7-4-14-36-24)29-20-5-2-3-6-22(20)30(28)25(32)12-13-26(33)34/h2-11,14,18,28-29H,12-13,15-16H2,1H3,(H,33,34)/t18-,28-/m0/s1
• InChIKey: QQDPAKMLXFKXAX-JMQGSBJISA-N
• XLogP: 5.05
• TPSA: 109.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid (CID 92733058) is 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1.

What is the InChIKey of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

The InChIKey is QQDPAKMLXFKXAX-JMQGSBJISA-N. The full InChI is InChI=1S/C28H26N2O6/c1-35-19-10-8-17(9-11-19)28-27-21(15-18(16-23(27)31)24-7-4-14-36-24)29-20-5-2-3-6-22(20)30(28)25(32)12-13-26(33)34/h2-11,14,18,28-29H,12-13,15-16H2,1H3,(H,33,34)/t18-,28-/m0/s1.

What are the key properties of 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid?

4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid has a molecular weight of 486.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S,9S)-9-(furan-2-yl)-6-(4-methoxyphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid is sourced from PubChem (CID 92733058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).