N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide

C25H34F2N4O4 — CID 138671873

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide (PubChem CID 138671873) has the molecular formula C25H34F2N4O4 and a molecular weight of 492.57 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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
• PubChem CID: 138671873
• Molecular Formula: C25H34F2N4O4
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.25
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
• SMILES: COc1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)on1
• InChI: InChI=1S/C25H34F2N4O4/c1-33-25-15-20(35-30-25)14-23(32)28-19-5-2-17(3-6-19)8-11-31-12-9-18-4-7-24(34-16-22(26)27)29-21(18)10-13-31/h4,7,15,17,19,22H,2-3,5-6,8-14,16H2,1H3,(H,28,32)
• InChIKey: KLQIHPAHWKUONZ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	3.43
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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide (CID 138671873) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide is COc1cc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)on1.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide?

The InChIKey is KLQIHPAHWKUONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N4O4/c1-33-25-15-20(35-30-25)14-23(32)28-19-5-2-17(3-6-19)8-11-31-12-9-18-4-7-24(34-16-22(26)27)29-21(18)10-13-31/h4,7,15,17,19,22H,2-3,5-6,8-14,16H2,1H3,(H,28,32).

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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide?

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide has a molecular weight of 492.57 g/mol, XLogP of 3.43, 10 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]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 138671873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).