2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane

C32H33ClFN5O3 — CID 171826962

About 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane

2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane (PubChem CID 171826962) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane.

Molecular Properties

• Compound Name: 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane
• PubChem CID: 171826962
• Molecular Formula: C32H33ClFN5O3
• Molecular Weight: 590.10 g/mol
• Exact Mass: 589.23
• IUPAC Name: 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane
• SMILES: C1COC1.CCC(c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(Cc2nc3ccc(C(=O)O)cc3n2C)C1
• InChI: InChI=1S/C29H27ClFN5O2.C3H6O/c1-3-19(20-9-8-18(30)14-22(20)31)21-5-4-6-24-28(21)33-27-16-35(11-12-36(24)27)15-26-32-23-10-7-17(29(37)38)13-25(23)34(26)2;1-2-4-3-1/h4-10,13-14,19H,3,11-12,15-16H2,1-2H3,(H,37,38);1-3H2
• InChIKey: ZRCOJEUZAMXGFT-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.10
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The IUPAC name of 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane (CID 171826962) is 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane.

What is the SMILES notation for 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The canonical SMILES for 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane is C1COC1.CCC(c1ccc(Cl)cc1F)c1cccc2c1nc1n2CCN(Cc2nc3ccc(C(=O)O)cc3n2C)C1.

What is the InChIKey of 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane?

The InChIKey is ZRCOJEUZAMXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O2.C3H6O/c1-3-19(20-9-8-18(30)14-22(20)31)21-5-4-6-24-28(21)33-27-16-35(11-12-36(24)27)15-26-32-23-10-7-17(29(37)38)13-25(23)34(26)2;1-2-4-3-1/h4-10,13-14,19H,3,11-12,15-16H2,1-2H3,(H,37,38);1-3H2.

What are the key properties of 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane?

2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane has a molecular weight of 590.10 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[1-(4-chloro-2-fluorophenyl)propyl]-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid;oxetane is sourced from PubChem (CID 171826962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).