(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C31H26N2O3 — CID 1043865

About (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1043865) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1043865
• Molecular Formula: C31H26N2O3
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.19
• IUPAC Name: (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H26N2O3/c1-20-13-15-21(16-14-20)30-29-25(18-23(19-27(29)34)28-12-7-17-36-28)32-24-10-5-6-11-26(24)33(30)31(35)22-8-3-2-4-9-22/h2-17,23,30,32H,18-19H2,1H3/t23-,30-/m0/s1
• InChIKey: RAXUPLCJGBXASB-JHOBJCJYSA-N
• XLogP: 6.80
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1043865) is (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.

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

The InChIKey is RAXUPLCJGBXASB-JHOBJCJYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-20-13-15-21(16-14-20)30-29-25(18-23(19-27(29)34)28-12-7-17-36-28)32-24-10-5-6-11-26(24)33(30)31(35)22-8-3-2-4-9-22/h2-17,23,30,32H,18-19H2,1H3/t23-,30-/m0/s1.

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

(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 474.56 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1043865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).