(6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C26H23N3O5 — CID 1018897

About (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1018897) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1018897
• Molecular Formula: C26H23N3O5
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.16
• IUPAC Name: (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1
• InChI: InChI=1S/C26H23N3O5/c1-2-24(31)28-21-10-4-3-9-19(21)27-20-14-17(16-7-5-8-18(13-16)29(32)33)15-22(30)25(20)26(28)23-11-6-12-34-23/h3-13,17,26-27H,2,14-15H2,1H3/t17-,26-/m0/s1
• InChIKey: DAZGISSTKRXSQZ-QLXKLKPCSA-N
• XLogP: 5.50
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1018897) is (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1.

What is the InChIKey of (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is DAZGISSTKRXSQZ-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-2-24(31)28-21-10-4-3-9-19(21)27-20-14-17(16-7-5-8-18(13-16)29(32)33)15-22(30)25(20)26(28)23-11-6-12-34-23/h3-13,17,26-27H,2,14-15H2,1H3/t17-,26-/m0/s1.

What are the key properties of (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 457.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-6-(furan-2-yl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1018897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).