4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol

C30H31N5O2 — CID 144744376

About 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol

4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol (PubChem CID 144744376) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol.

Molecular Properties

• Compound Name: 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
• PubChem CID: 144744376
• Molecular Formula: C30H31N5O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.25
• IUPAC Name: 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
• SMILES: Cc1noc(C)c1-c1cc(C(O)(C2=CCC=CC=N2)c2ccccn2)c2nc(C3CCCCC3)[nH]c2c1
• InChI: InChI=1S/C30H31N5O2/c1-19-27(20(2)37-35-19)22-17-23(28-24(18-22)33-29(34-28)21-11-5-3-6-12-21)30(36,26-14-8-10-16-32-26)25-13-7-4-9-15-31-25/h4,8-10,13-18,21,36H,3,5-7,11-12H2,1-2H3,(H,33,34)
• InChIKey: FXEONSTYIUATSJ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 100.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?

The IUPAC name of 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol (CID 144744376) is 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol.

What is the SMILES notation for 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?

The canonical SMILES for 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol is Cc1noc(C)c1-c1cc(C(O)(C2=CCC=CC=N2)c2ccccn2)c2nc(C3CCCCC3)[nH]c2c1.

What is the InChIKey of 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?

The InChIKey is FXEONSTYIUATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-19-27(20(2)37-35-19)22-17-23(28-24(18-22)33-29(34-28)21-11-5-3-6-12-21)30(36,26-14-8-10-16-32-26)25-13-7-4-9-15-31-25/h4,8-10,13-18,21,36H,3,5-7,11-12H2,1-2H3,(H,33,34).

What are the key properties of 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?

4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol has a molecular weight of 493.61 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4H-azepin-2-yl-[2-cyclohexyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 144744376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).