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

C49H58F2N4O3 — CID 123429786

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

3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide (PubChem CID 123429786) has the molecular formula C49H58F2N4O3 and a molecular weight of 789.02 g/mol. Its IUPAC name is 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
• PubChem CID: 123429786
• Molecular Formula: C49H58F2N4O3
• Molecular Weight: 789.02 g/mol
• Exact Mass: 788.45
• IUPAC Name: 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCC(NC(=O)C2=CN(C(=O)c3ccc(F)c(F)c3)CC(C)(C)c3c2[nH]c2ccccc32)CC1
• InChI: InChI=1S/C49H58F2N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(56)54-32-30-38(31-33-54)52-47(57)40-35-55(48(58)37-28-29-41(50)42(51)34-37)36-49(2,3)45-39-25-23-24-26-43(39)53-46(40)45/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28-29,34-35,38,53H,4,7,10,13,16,19,22,27,30-33,36H2,1-3H3,(H,52,57)
• InChIKey: VNYSCLCPGKRUMA-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.02
LogP ≤ 5	10.81
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-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide?

The IUPAC name of 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide (CID 123429786) is 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide.

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

The canonical SMILES for 3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)N1CCC(NC(=O)C2=CN(C(=O)c3ccc(F)c(F)c3)CC(C)(C)c3c2[nH]c2ccccc32)CC1.

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

The InChIKey is VNYSCLCPGKRUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58F2N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-44(56)54-32-30-38(31-33-54)52-47(57)40-35-55(48(58)37-28-29-41(50)42(51)34-37)36-49(2,3)45-39-25-23-24-26-43(39)53-46(40)45/h5-6,8-9,11-12,14-15,17-18,20-21,23-26,28-29,34-35,38,53H,4,7,10,13,16,19,22,27,30-33,36H2,1-3H3,(H,52,57).

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

3-(3,4-difluorobenzoyl)-N-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide has a molecular weight of 789.02 g/mol, XLogP of 10.81, 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-(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxamide is sourced from PubChem (CID 123429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).