(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C27H31FN4O2 — CID 93308960

About (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 93308960) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 93308960
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• SMILES: C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1F
• InChI: InChI=1S/C27H31FN4O2/c1-17-9-8-13-21(18(17)2)30-26(34)27(3)16-31-23-14-7-6-12-22(23)29-24(31)25(33)32(27)15-19-10-4-5-11-20(19)28/h4-7,10-12,14,17-18,21H,8-9,13,15-16H2,1-3H3,(H,30,34)/t17-,18-,21+,27+/m1/s1
• InChIKey: MNTOWFFIAMBONI-ZJCJMIQQSA-N
• XLogP: 4.53
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 93308960) is (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@]1(C)Cn2c(nc3ccccc32)C(=O)N1Cc1ccccc1F.

What is the InChIKey of (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is MNTOWFFIAMBONI-ZJCJMIQQSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17-9-8-13-21(18(17)2)30-26(34)27(3)16-31-23-14-7-6-12-22(23)29-24(31)25(33)32(27)15-19-10-4-5-11-20(19)28/h4-7,10-12,14,17-18,21H,8-9,13,15-16H2,1-3H3,(H,30,34)/t17-,18-,21+,27+/m1/s1.

What are the key properties of (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 93308960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).