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

C29H34FN3O3 — CID 92704433

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

(3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704433) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92704433
• Molecular Formula: C29H34FN3O3
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.26
• IUPAC Name: (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCCCC1)N(Cc1ccc(F)cc1)C3=O
• InChI: InChI=1S/C29H34FN3O3/c1-29(28(35)31-23-8-6-4-3-5-7-9-23)19-32-25-17-24(36-2)15-12-21(25)16-26(32)27(34)33(29)18-20-10-13-22(30)14-11-20/h10-17,23H,3-9,18-19H2,1-2H3,(H,31,35)/t29-/m0/s1
• InChIKey: UMUBWRNCTGBNJY-LJAQVGFWSA-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 (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704433) is (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCCCC1)N(Cc1ccc(F)cc1)C3=O.

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

The InChIKey is UMUBWRNCTGBNJY-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-29(28(35)31-23-8-6-4-3-5-7-9-23)19-32-25-17-24(36-2)15-12-21(25)16-26(32)27(34)33(29)18-20-10-13-22(30)14-11-20/h10-17,23H,3-9,18-19H2,1-2H3,(H,31,35)/t29-/m0/s1.

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

(3S)-N-cyclooctyl-2-[(4-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 (3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).