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

C29H34FN3O3 — CID 22523437

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

N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 22523437) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 22523437
• Molecular Formula: C29H34FN3O3
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.26
• IUPAC Name: N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)CC(C)(C(=O)NC1CCCCCCC1)N(Cc1ccccc1F)C3=O
• InChI: InChI=1S/C29H34FN3O3/c1-29(28(35)31-22-11-6-4-3-5-7-12-22)19-32-25-17-23(36-2)15-14-20(25)16-26(32)27(34)33(29)18-21-10-8-9-13-24(21)30/h8-10,13-17,22H,3-7,11-12,18-19H2,1-2H3,(H,31,35)
• InChIKey: CTZPBOXOTYCZKW-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 22523437) is N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)CC(C)(C(=O)NC1CCCCCCC1)N(Cc1ccccc1F)C3=O.

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

The InChIKey is CTZPBOXOTYCZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-29(28(35)31-22-11-6-4-3-5-7-12-22)19-32-25-17-23(36-2)15-14-20(25)16-26(32)27(34)33(29)18-21-10-8-9-13-24(21)30/h8-10,13-17,22H,3-7,11-12,18-19H2,1-2H3,(H,31,35).

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

N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 22523437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).