N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide

C45H41BrN4O7 — CID 129155455

About N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide

N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide (PubChem CID 129155455) has the molecular formula C45H41BrN4O7 and a molecular weight of 829.75 g/mol. Its IUPAC name is N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide.

Molecular Properties

• Compound Name: N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide
• PubChem CID: 129155455
• Molecular Formula: C45H41BrN4O7
• Molecular Weight: 829.75 g/mol
• Exact Mass: 828.22
• IUPAC Name: N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide
• SMILES: COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CBr)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C45H41BrN4O7/c1-26-15-36-38(47-23-30-16-29(18-35(30)44(36)52)27-7-11-34(54-2)12-8-27)20-40(26)56-13-4-14-57-42-21-39-37(19-41(42)55-3)45(53)50-25-31(17-33(50)24-48-39)28-5-9-32(10-6-28)49-43(51)22-46/h5-12,15,18-21,23-25,30,33,35H,4,13-14,16-17,22H2,1-3H3,(H,49,51)/t30-,33-,35?/m0/s1
• InChIKey: XDPCVFPBSJRZEV-AMKDEUPSSA-N
• XLogP: 8.78
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.75
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide?

The IUPAC name of N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide (CID 129155455) is N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide.

What is the SMILES notation for N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide?

The canonical SMILES for N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide is COc1ccc(C2=CC3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)CBr)cc7)C[C@H]5C=N6)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide?

The InChIKey is XDPCVFPBSJRZEV-AMKDEUPSSA-N. The full InChI is InChI=1S/C45H41BrN4O7/c1-26-15-36-38(47-23-30-16-29(18-35(30)44(36)52)27-7-11-34(54-2)12-8-27)20-40(26)56-13-4-14-57-42-21-39-37(19-41(42)55-3)45(53)50-25-31(17-33(50)24-48-39)28-5-9-32(10-6-28)49-43(51)22-46/h5-12,15,18-21,23-25,30,33,35H,4,13-14,16-17,22H2,1-3H3,(H,49,51)/t30-,33-,35?/m0/s1.

What are the key properties of N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide?

N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide has a molecular weight of 829.75 g/mol, XLogP of 8.78, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6aS)-3-[3-[[(3aR)-2-(4-methoxyphenyl)-8-methyl-10-oxo-3a,10a-dihydro-3H-cyclopenta[c][1]benzazepin-7-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-bromoacetamide is sourced from PubChem (CID 129155455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).