N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide

C25H28FN5O4 — CID 146473732

About N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 146473732) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide
• PubChem CID: 146473732
• Molecular Formula: C25H28FN5O4
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide
• SMILES: CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOCC3)cc2C1=O
• InChI: InChI=1S/C25H28FN5O4/c1-25(2,34)21(26)13-31-12-15-10-19(20(11-17(15)24(31)33)30-6-8-35-9-7-30)29-23(32)16-4-3-5-18-22(16)28-14-27-18/h3-5,10-11,14,21,34H,6-9,12-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m1/s1
• InChIKey: DNACBTBSLGRRPZ-OAQYLSRUSA-N
• XLogP: 2.72
• TPSA: 110.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?

The IUPAC name of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide (CID 146473732) is N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?

The canonical SMILES for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide is CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cccc4[nH]cnc34)c(N3CCOCC3)cc2C1=O.

What is the InChIKey of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?

The InChIKey is DNACBTBSLGRRPZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-25(2,34)21(26)13-31-12-15-10-19(20(11-17(15)24(31)33)30-6-8-35-9-7-30)29-23(32)16-4-3-5-18-22(16)28-14-27-18/h3-5,10-11,14,21,34H,6-9,12-13H2,1-2H3,(H,27,28)(H,29,32)/t21-/m1/s1.

What are the key properties of N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide?

N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 481.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-morpholin-4-yl-1-oxo-3H-isoindol-5-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 146473732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).