(3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H32FN3O4 — CID 92739615

About (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739615) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739615
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2cccc(F)c2)C1=O
• InChI: InChI=1S/C28H32FN3O4/c1-28(27(34)30-20-10-5-4-6-11-20)17-31-22(15-21-23(35-2)12-13-24(36-3)25(21)31)26(33)32(28)16-18-8-7-9-19(29)14-18/h7-9,12-15,20H,4-6,10-11,16-17H2,1-3H3,(H,30,34)/t28-/m0/s1
• InChIKey: FRKHILXBPTYHSO-NDEPHWFRSA-N
• XLogP: 4.66
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739615) is (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCCC2)N(Cc2cccc(F)c2)C1=O.

What is the InChIKey of (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is FRKHILXBPTYHSO-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-28(27(34)30-20-10-5-4-6-11-20)17-31-22(15-21-23(35-2)12-13-24(36-3)25(21)31)26(33)32(28)16-18-8-7-9-19(29)14-18/h7-9,12-15,20H,4-6,10-11,16-17H2,1-3H3,(H,30,34)/t28-/m0/s1.

What are the key properties of (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-6,9-dimethoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).