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

C34H36FN3O2 — CID 98280395

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

(3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98280395) has the molecular formula C34H36FN3O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 98280395
• Molecular Formula: C34H36FN3O2
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.28
• IUPAC Name: (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: Cc1ccc2cc3n(c2c1)C[C@](C(=O)NC1CCCCCCC1)(c1ccccc1)N(Cc1cccc(F)c1)C3=O
• InChI: InChI=1S/C34H36FN3O2/c1-24-17-18-26-21-31-32(39)38(22-25-11-10-14-28(35)20-25)34(23-37(31)30(26)19-24,27-12-6-5-7-13-27)33(40)36-29-15-8-3-2-4-9-16-29/h5-7,10-14,17-21,29H,2-4,8-9,15-16,22-23H2,1H3,(H,36,40)/t34-/m1/s1
• InChIKey: MSQIKIYUAIDOKR-UUWRZZSWSA-N
• XLogP: 6.87
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98280395) is (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccc2cc3n(c2c1)C[C@](C(=O)NC1CCCCCCC1)(c1ccccc1)N(Cc1cccc(F)c1)C3=O.

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

The InChIKey is MSQIKIYUAIDOKR-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H36FN3O2/c1-24-17-18-26-21-31-32(39)38(22-25-11-10-14-28(35)20-25)34(23-37(31)30(26)19-24,27-12-6-5-7-13-27)33(40)36-29-15-8-3-2-4-9-16-29/h5-7,10-14,17-21,29H,2-4,8-9,15-16,22-23H2,1H3,(H,36,40)/t34-/m1/s1.

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

(3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 98280395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).