3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide

C48H56F2N4O3 — CID 123707969

About 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide

3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide (PubChem CID 123707969) has the molecular formula C48H56F2N4O3 and a molecular weight of 775.00 g/mol. Its IUPAC name is 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
• PubChem CID: 123707969
• Molecular Formula: C48H56F2N4O3
• Molecular Weight: 775.00 g/mol
• Exact Mass: 774.43
• IUPAC Name: 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CC[C@@H](NC(=O)C2=CN(C(=O)c3ccc(F)c(F)c3)CC(C)(C)c3c2[nH]c2ccccc32)C1
• InChI: InChI=1S/C48H56F2N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-43(55)53-31-30-37(33-53)51-46(56)39-34-54(47(57)36-28-29-40(49)41(50)32-36)35-48(2,3)44-38-25-23-24-26-42(38)52-45(39)44/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28-29,32,34,37,52H,4,7,10,13,16,19,22,27,30-31,33,35H2,1-3H3,(H,51,56)/t37-/m1/s1
• InChIKey: AEMQIZIJIIRXLG-DIPNUNPCSA-N
• XLogP: 10.42
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.00
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide?

The IUPAC name of 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide (CID 123707969) is 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide.

What is the SMILES notation for 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide?

The canonical SMILES for 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CC[C@@H](NC(=O)C2=CN(C(=O)c3ccc(F)c(F)c3)CC(C)(C)c3c2[nH]c2ccccc32)C1.

What is the InChIKey of 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide?

The InChIKey is AEMQIZIJIIRXLG-DIPNUNPCSA-N. The full InChI is InChI=1S/C48H56F2N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-43(55)53-31-30-37(33-53)51-46(56)39-34-54(47(57)36-28-29-40(49)41(50)32-36)35-48(2,3)44-38-25-23-24-26-42(38)52-45(39)44/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28-29,32,34,37,52H,4,7,10,13,16,19,22,27,30-31,33,35H2,1-3H3,(H,51,56)/t37-/m1/s1.

What are the key properties of 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide?

3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide has a molecular weight of 775.00 g/mol, XLogP of 10.42, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorobenzoyl)-N-[(3R)-1-docosa-4,7,10,13,16,19-hexaenoylpyrrolidin-3-yl]-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide is sourced from PubChem (CID 123707969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).