3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C25H29BrN2O4 — CID 138512579

About 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 138512579) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 138512579
• Molecular Formula: C25H29BrN2O4
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.13
• IUPAC Name: 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCBr)cc4NCC3C2)cc1
• InChI: InChI=1S/C25H29BrN2O4/c1-30-20-8-6-17(7-9-20)18-12-19-15-27-22-14-24(32-11-5-3-4-10-26)23(31-2)13-21(22)25(29)28(19)16-18/h6-9,13-14,16,19,27H,3-5,10-12,15H2,1-2H3
• InChIKey: JCEGMQGBGPSYSO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 138512579) is 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCCCBr)cc4NCC3C2)cc1.

What is the InChIKey of 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is JCEGMQGBGPSYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-30-20-8-6-17(7-9-20)18-12-19-15-27-22-14-24(32-11-5-3-4-10-26)23(31-2)13-21(22)25(29)28(19)16-18/h6-9,13-14,16,19,27H,3-5,10-12,15H2,1-2H3.

What are the key properties of 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 501.42 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromopentoxy)-2-methoxy-8-(4-methoxyphenyl)-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 138512579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).