3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C29H26Cl2N2O5 — CID 24938082

About 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 24938082) has the molecular formula C29H26Cl2N2O5 and a molecular weight of 553.44 g/mol. Its IUPAC name is 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

• Compound Name: 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• PubChem CID: 24938082
• Molecular Formula: C29H26Cl2N2O5
• Molecular Weight: 553.44 g/mol
• Exact Mass: 552.12
• IUPAC Name: 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
• SMILES: COc1cc2c(cc1OCCCOc1c(Cl)cc(Cl)cc1C(=O)c1ccccc1)N=CC1CCCN1C2=O
• InChI: InChI=1S/C29H26Cl2N2O5/c1-36-25-15-21-24(32-17-20-9-5-10-33(20)29(21)35)16-26(25)37-11-6-12-38-28-22(13-19(30)14-23(28)31)27(34)18-7-3-2-4-8-18/h2-4,7-8,13-17,20H,5-6,9-12H2,1H3
• InChIKey: CYKFRRUUBOPLHI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The IUPAC name of 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 24938082) is 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

What is the SMILES notation for 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The canonical SMILES for 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCOc1c(Cl)cc(Cl)cc1C(=O)c1ccccc1)N=CC1CCCN1C2=O.

What is the InChIKey of 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

The InChIKey is CYKFRRUUBOPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N2O5/c1-36-25-15-21-24(32-17-20-9-5-10-33(20)29(21)35)16-26(25)37-11-6-12-38-28-22(13-19(30)14-23(28)31)27(34)18-7-3-2-4-8-18/h2-4,7-8,13-17,20H,5-6,9-12H2,1H3.

What are the key properties of 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?

3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 553.44 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 24938082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).