2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H26ClFN4O6 — CID 164852039

About 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164852039) has the molecular formula C29H26ClFN4O6 and a molecular weight of 581.00 g/mol. Its IUPAC name is 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164852039
• Molecular Formula: C29H26ClFN4O6
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)OC3=O)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H26ClFN4O6/c30-19-6-4-18(21(31)13-19)16-40-27-3-1-2-23(33-27)25-8-10-34(29(38)41-25)15-26-32-22-7-5-17(28(36)37)12-24(22)35(26)14-20-9-11-39-20/h1-7,12-13,20,25H,8-11,14-16H2,(H,36,37)/t20-,25?/m0/s1
• InChIKey: YJWYBNKTHPDWHA-JINQPTGOSA-N
• XLogP: 5.37
• TPSA: 116.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 164852039) is 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)OC3=O)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is YJWYBNKTHPDWHA-JINQPTGOSA-N. The full InChI is InChI=1S/C29H26ClFN4O6/c30-19-6-4-18(21(31)13-19)16-40-27-3-1-2-23(33-27)25-8-10-34(29(38)41-25)15-26-32-22-7-5-17(28(36)37)12-24(22)35(26)14-20-9-11-39-20/h1-7,12-13,20,25H,8-11,14-16H2,(H,36,37)/t20-,25?/m0/s1.

What are the key properties of 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.00 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-oxo-1,3-oxazinan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164852039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).