3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol

C28H27N5O3 — CID 144744249

About 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol

3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol (PubChem CID 144744249) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol.

Molecular Properties

• Compound Name: 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol
• PubChem CID: 144744249
• Molecular Formula: C28H27N5O3
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.21
• IUPAC Name: 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol
• SMILES: COc1ccc(C(O)(C2=NC=CC=CC2)c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)cn1
• InChI: InChI=1S/C28H27N5O3/c1-16-25(17(2)36-33-16)19-13-21(26-22(14-19)31-27(32-26)18-8-9-18)28(34,23-7-5-4-6-12-29-23)20-10-11-24(35-3)30-15-20/h4-6,10-15,18,34H,7-9H2,1-3H3,(H,31,32)
• InChIKey: WTGQDNOLSVXUER-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol?

The IUPAC name of 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol (CID 144744249) is 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol.

What is the SMILES notation for 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol?

The canonical SMILES for 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol is COc1ccc(C(O)(C2=NC=CC=CC2)c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)cn1.

What is the InChIKey of 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol?

The InChIKey is WTGQDNOLSVXUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-16-25(17(2)36-33-16)19-13-21(26-22(14-19)31-27(32-26)18-8-9-18)28(34,23-7-5-4-6-12-29-23)20-10-11-24(35-3)30-15-20/h4-6,10-15,18,34H,7-9H2,1-3H3,(H,31,32).

What are the key properties of 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol?

3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol has a molecular weight of 481.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-azepin-2-yl-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(6-methoxy-3-pyridinyl)methanol is sourced from PubChem (CID 144744249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).