3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C24H25BrN2O3 — CID 155160741

About 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 155160741) has the molecular formula C24H25BrN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 155160741
• Molecular Formula: C24H25BrN2O3
• Molecular Weight: 469.38 g/mol
• Exact Mass: 468.10
• IUPAC Name: 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCBr)cc4N=CC3C2)cc1
• InChI: InChI=1S/C24H25BrN2O3/c1-3-16-5-7-17(8-6-16)18-11-19-14-26-21-13-23(30-10-4-9-25)22(29-2)12-20(21)24(28)27(19)15-18/h5-8,12-15,19H,3-4,9-11H2,1-2H3
• InChIKey: VAPQIKIZKJPZKL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 155160741) is 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is CCc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCBr)cc4N=CC3C2)cc1.

What is the InChIKey of 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is VAPQIKIZKJPZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3/c1-3-16-5-7-17(8-6-16)18-11-19-14-26-21-13-23(30-10-4-9-25)22(29-2)12-20(21)24(28)27(19)15-18/h5-8,12-15,19H,3-4,9-11H2,1-2H3.

What are the key properties of 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 469.38 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromopropoxy)-8-(4-ethylphenyl)-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 155160741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).