[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium

C32H44FN6O7+ — CID 118511646

About [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium

[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium (PubChem CID 118511646) has the molecular formula C32H44FN6O7+ and a molecular weight of 643.74 g/mol. Its IUPAC name is [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium
• PubChem CID: 118511646
• Molecular Formula: C32H44FN6O7+
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.33
• IUPAC Name: [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium
• SMILES: CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(F)c2C(N)=O)C(=O)NC1)C[N+](C)(C)C
• InChI: InChI=1S/C32H43FN6O7/c1-17-28-25(13-32(3,4)14-26(28)41)38(37-17)19-10-22(33)29(30(34)43)24(11-19)36-23-9-8-20(15-35-31(23)44)46-27(42)12-21(45-18(2)40)16-39(5,6)7/h10-11,20-21,23H,8-9,12-16H2,1-7H3,(H3-,34,35,36,43,44)/p+1
• InChIKey: LPQJVULAGIBJKH-UHFFFAOYSA-O
• XLogP: 2.20
• TPSA: 171.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium?

The IUPAC name of [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium (CID 118511646) is [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium.

What is the SMILES notation for [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium?

The canonical SMILES for [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium is CC(=O)OC(CC(=O)OC1CCC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(F)c2C(N)=O)C(=O)NC1)C[N+](C)(C)C.

What is the InChIKey of [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium?

The InChIKey is LPQJVULAGIBJKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43FN6O7/c1-17-28-25(13-32(3,4)14-26(28)41)38(37-17)19-10-22(33)29(30(34)43)24(11-19)36-23-9-8-20(15-35-31(23)44)46-27(42)12-21(45-18(2)40)16-39(5,6)7/h10-11,20-21,23H,8-9,12-16H2,1-7H3,(H3-,34,35,36,43,44)/p+1.

What are the key properties of [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium?

[2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium has a molecular weight of 643.74 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-4-[6-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]-7-oxoazepan-3-yl]oxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 118511646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).