N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

C24H33F3N6O2 — CID 155347253

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (PubChem CID 155347253) has the molecular formula C24H33F3N6O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
• PubChem CID: 155347253
• Molecular Formula: C24H33F3N6O2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.26
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide
• SMILES: Cn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)n1
• InChI: InChI=1S/C24H33F3N6O2/c1-32-28-15-19(31-32)14-22(34)29-18-4-8-24(27,9-5-18)10-13-33-11-6-17-2-3-23(35-16-21(25)26)30-20(17)7-12-33/h2-3,15,18,21H,4-14,16H2,1H3,(H,29,34)
• InChIKey: AMFZVTYRKIIUHJ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide (CID 155347253) is N-[4-[2-[2-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-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-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide is Cn1ncc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)n1.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

The InChIKey is AMFZVTYRKIIUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N6O2/c1-32-28-15-19(31-32)14-22(34)29-18-4-8-24(27,9-5-18)10-13-33-11-6-17-2-3-23(35-16-21(25)26)30-20(17)7-12-33/h2-3,15,18,21H,4-14,16H2,1H3,(H,29,34).

What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(2-methyltriazol-4-yl)acetamide?

N-[4-[2-[2-(2,2-difluoroethoxy)-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 494.56 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoroethoxy)-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 155347253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).