N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

C33H34FN3O3 — CID 20919189

About N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 20919189) has the molecular formula C33H34FN3O3 and a molecular weight of 539.65 g/mol. Its IUPAC name is N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 20919189
• Molecular Formula: C33H34FN3O3
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)CC(C(=O)NC1CCCCCC1)(c1ccccc1)N(Cc1cccc(F)c1)C3=O
• InChI: InChI=1S/C33H34FN3O3/c1-40-28-17-16-24-19-30-31(38)37(21-23-10-9-13-26(34)18-23)33(22-36(30)29(24)20-28,25-11-5-4-6-12-25)32(39)35-27-14-7-2-3-8-15-27/h4-6,9-13,16-20,27H,2-3,7-8,14-15,21-22H2,1H3,(H,35,39)
• InChIKey: VXCCJVUSAVVCPM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 20919189) is N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)CC(C(=O)NC1CCCCCC1)(c1ccccc1)N(Cc1cccc(F)c1)C3=O.

What is the InChIKey of N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is VXCCJVUSAVVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O3/c1-40-28-17-16-24-19-30-31(38)37(21-23-10-9-13-26(34)18-23)33(22-36(30)29(24)20-28,25-11-5-4-6-12-25)32(39)35-27-14-7-2-3-8-15-27/h4-6,9-13,16-20,27H,2-3,7-8,14-15,21-22H2,1H3,(H,35,39).

What are the key properties of N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?

N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 20919189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).