N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

C53H72F2N10O5 — CID 155347228

About N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (PubChem CID 155347228) has the molecular formula C53H72F2N10O5 and a molecular weight of 967.22 g/mol. Its IUPAC name is N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
• PubChem CID: 155347228
• Molecular Formula: C53H72F2N10O5
• Molecular Weight: 967.22 g/mol
• Exact Mass: 966.57
• IUPAC Name: N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
• SMILES: Cc1cnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OC5CCC5)cc(C5CN(CCC6(F)CCC(NC(=O)Cc7cnn(C)n7)CC6)CCc6ccc(OC7CCC7)nc65)c4CC3)CC2)o1
• InChI: InChI=1S/C53H72F2N10O5/c1-35-32-56-49(68-35)31-47(67)59-38-13-18-52(54,19-14-38)22-27-64-25-16-42-43(30-50(60-45(42)17-26-64)70-41-7-4-8-41)44-34-65(24-15-36-9-10-48(61-51(36)44)69-40-5-3-6-40)28-23-53(55)20-11-37(12-21-53)58-46(66)29-39-33-57-63(2)62-39/h9-10,30,32-33,37-38,40-41,44H,3-8,11-29,31,34H2,1-2H3,(H,58,66)(H,59,67)
• InChIKey: QTNOUHONFLGXIS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 165.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.22
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

The IUPAC name of N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (CID 155347228) is N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide.

What is the SMILES notation for N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

The canonical SMILES for N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is Cc1cnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OC5CCC5)cc(C5CN(CCC6(F)CCC(NC(=O)Cc7cnn(C)n7)CC6)CCc6ccc(OC7CCC7)nc65)c4CC3)CC2)o1.

What is the InChIKey of N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

The InChIKey is QTNOUHONFLGXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72F2N10O5/c1-35-32-56-49(68-35)31-47(67)59-38-13-18-52(54,19-14-38)22-27-64-25-16-42-43(30-50(60-45(42)17-26-64)70-41-7-4-8-41)44-34-65(24-15-36-9-10-48(61-51(36)44)69-40-5-3-6-40)28-23-53(55)20-11-37(12-21-53)58-46(66)29-39-33-57-63(2)62-39/h9-10,30,32-33,37-38,40-41,44H,3-8,11-29,31,34H2,1-2H3,(H,58,66)(H,59,67).

What are the key properties of N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide has a molecular weight of 967.22 g/mol, XLogP of 6.95, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-cyclobutyloxy-9-[2-cyclobutyloxy-7-[2-[1-fluoro-4-[[2-(5-methyl-1,3-oxazol-2-yl)acetyl]amino]cyclohexyl]ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-4-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is sourced from PubChem (CID 155347228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).