1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one

C26H35F3N4O3 — CID 159414329

About 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one

1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one (PubChem CID 159414329) has the molecular formula C26H35F3N4O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
• PubChem CID: 159414329
• Molecular Formula: C26H35F3N4O3
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.27
• IUPAC Name: 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
• SMILES: Cc1nc(CC(=O)CC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)no1
• InChI: InChI=1S/C26H35F3N4O3/c1-18-30-23(32-36-18)16-21(34)15-19-5-9-26(29,10-6-19)11-14-33-12-7-20-3-4-24(31-22(20)8-13-33)35-17-25(2,27)28/h3-4,19H,5-17H2,1-2H3
• InChIKey: LOYXJOWVYOTRFV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 81.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one?

The IUPAC name of 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one (CID 159414329) is 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one.

What is the SMILES notation for 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one?

The canonical SMILES for 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one is Cc1nc(CC(=O)CC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)no1.

What is the InChIKey of 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one?

The InChIKey is LOYXJOWVYOTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N4O3/c1-18-30-23(32-36-18)16-21(34)15-19-5-9-26(29,10-6-19)11-14-33-12-7-20-3-4-24(31-22(20)8-13-33)35-17-25(2,27)28/h3-4,19H,5-17H2,1-2H3.

What are the key properties of 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one?

1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one has a molecular weight of 508.59 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one is sourced from PubChem (CID 159414329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).