4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

C25H31N3O3 — CID 58765378

About 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one

4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (PubChem CID 58765378) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

Molecular Properties

• Compound Name: 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• PubChem CID: 58765378
• Molecular Formula: C25H31N3O3
• Molecular Weight: 421.54 g/mol
• Exact Mass: 421.24
• IUPAC Name: 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one
• SMILES: CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCCCC)c1
• InChI: InChI=1S/C25H31N3O3/c1-3-5-13-30-17-11-12-18(22(15-17)31-14-6-4-2)24-23-21(16-26-25(23)29)27-19-9-7-8-10-20(19)28-24/h7-12,15,24,27-28H,3-6,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: QHVDRHJGDANDLR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The IUPAC name of 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one (CID 58765378) is 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one.

What is the SMILES notation for 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The canonical SMILES for 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is CCCCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)c(OCCCC)c1.

What is the InChIKey of 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

The InChIKey is QHVDRHJGDANDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-3-5-13-30-17-11-12-18(22(15-17)31-14-6-4-2)24-23-21(16-26-25(23)29)27-19-9-7-8-10-20(19)28-24/h7-12,15,24,27-28H,3-6,13-14,16H2,1-2H3,(H,26,29).

What are the key properties of 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one?

4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one has a molecular weight of 421.54 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dibutoxyphenyl)-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5]benzodiazepin-3-one is sourced from PubChem (CID 58765378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).