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

C30H23N3O5 — CID 1019004

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

(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1019004) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1019004
• Molecular Formula: C30H23N3O5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.16
• IUPAC Name: (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2
• InChI: InChI=1S/C30H23N3O5/c34-26-18-21(20-10-6-11-22(16-20)33(36)37)17-24-28(26)29(27-14-7-15-38-27)32(25-13-5-4-12-23(25)31-24)30(35)19-8-2-1-3-9-19/h1-16,21,29,31H,17-18H2/t21-,29+/m1/s1
• InChIKey: LXGHNPOMJXIZJG-PBBNMVCDSA-N
• XLogP: 6.40
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	6.40
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,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1019004) is (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2cccc([N+](=O)[O-])c2)CC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2.

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

The InChIKey is LXGHNPOMJXIZJG-PBBNMVCDSA-N. The full InChI is InChI=1S/C30H23N3O5/c34-26-18-21(20-10-6-11-22(16-20)33(36)37)17-24-28(26)29(27-14-7-15-38-27)32(25-13-5-4-12-23(25)31-24)30(35)19-8-2-1-3-9-19/h1-16,21,29,31H,17-18H2/t21-,29+/m1/s1.

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

(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 505.53 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-benzoyl-6-(furan-2-yl)-9-(3-nitrophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1019004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).