3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate

C26H28ClN3O8 — CID 110194048

About 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate

3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate (PubChem CID 110194048) has the molecular formula C26H28ClN3O8 and a molecular weight of 545.98 g/mol. Its IUPAC name is 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate.

Molecular Properties

• Compound Name: 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate
• PubChem CID: 110194048
• Molecular Formula: C26H28ClN3O8
• Molecular Weight: 545.98 g/mol
• Exact Mass: 545.16
• IUPAC Name: 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate
• SMILES: O.O=C(O)C(=O)O.O=C1Nc2cc(Cl)ccc2N(C(=O)CCCCCNCc2ccco2)c2ccccc21
• InChI: InChI=1S/C24H24ClN3O3.C2H2O4.H2O/c25-17-11-12-22-20(15-17)27-24(30)19-8-3-4-9-21(19)28(22)23(29)10-2-1-5-13-26-16-18-7-6-14-31-18;3-1(4)2(5)6;/h3-4,6-9,11-12,14-15,26H,1-2,5,10,13,16H2,(H,27,30);(H,3,4)(H,5,6);1H2
• InChIKey: XYCNSJUHUBQBLX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 180.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.98
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate?

The IUPAC name of 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate (CID 110194048) is 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate.

What is the SMILES notation for 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate?

The canonical SMILES for 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate is O.O=C(O)C(=O)O.O=C1Nc2cc(Cl)ccc2N(C(=O)CCCCCNCc2ccco2)c2ccccc21.

What is the InChIKey of 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate?

The InChIKey is XYCNSJUHUBQBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3.C2H2O4.H2O/c25-17-11-12-22-20(15-17)27-24(30)19-8-3-4-9-21(19)28(22)23(29)10-2-1-5-13-26-16-18-7-6-14-31-18;3-1(4)2(5)6;/h3-4,6-9,11-12,14-15,26H,1-2,5,10,13,16H2,(H,27,30);(H,3,4)(H,5,6);1H2.

What are the key properties of 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate?

3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate has a molecular weight of 545.98 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-11-[6-(furan-2-ylmethylamino)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;oxalic acid;hydrate is sourced from PubChem (CID 110194048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).