[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C28H30FN5O3 — CID 166764142

About [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166764142) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166764142
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC6C[C@@H]4[C@H]65)cc(OC)c3n2C)cc2ccc(OC(C)F)nc21
• InChI: InChI=1S/C28H30FN5O3/c1-5-33-21(10-15-6-7-23(31-26(15)33)37-14(2)29)27-30-19-9-17(12-22(36-4)25(19)32(27)3)28(35)34-13-18-8-16-11-20(34)24(16)18/h6-7,9-10,12,14,16,18,20,24H,5,8,11,13H2,1-4H3/t14?,16?,18-,20-,24-/m1/s1
• InChIKey: LOSXUJPAUJIRGM-BYQVDONQSA-N
• XLogP: 4.79
• TPSA: 74.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166764142) is [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is CCn1c(-c2nc3cc(C(=O)N4C[C@H]5CC6C[C@@H]4[C@H]65)cc(OC)c3n2C)cc2ccc(OC(C)F)nc21.

What is the InChIKey of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is LOSXUJPAUJIRGM-BYQVDONQSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-5-33-21(10-15-6-7-23(31-26(15)33)37-14(2)29)27-30-19-9-17(12-22(36-4)25(19)32(27)3)28(35)34-13-18-8-16-11-20(34)24(16)18/h6-7,9-10,12,14,16,18,20,24H,5,8,11,13H2,1-4H3/t14?,16?,18-,20-,24-/m1/s1.

What are the key properties of [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 503.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-ethyl-6-(1-fluoroethoxy)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166764142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).