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

C26H36F2N4O4 — CID 138670727

About N-[4-[2-[2-(2,2-difluoropropoxy)-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-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide (PubChem CID 138670727) has the molecular formula C26H36F2N4O4 and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-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-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
• PubChem CID: 138670727
• Molecular Formula: C26H36F2N4O4
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-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(C)(F)F)nc4CC3)CC2)on1
• InChI: InChI=1S/C26H36F2N4O4/c1-26(27,28)17-35-24-8-5-19-10-13-32(14-11-22(19)30-24)12-9-18-3-6-20(7-4-18)29-23(33)15-21-16-25(34-2)31-36-21/h5,8,16,18,20H,3-4,6-7,9-15,17H2,1-2H3,(H,29,33)
• InChIKey: BNWVUUOLTGKRBK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	3.82
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-difluoropropoxy)-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-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide (CID 138670727) is N-[4-[2-[2-(2,2-difluoropropoxy)-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-difluoropropoxy)-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-difluoropropoxy)-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(C)(F)F)nc4CC3)CC2)on1.

What is the InChIKey of N-[4-[2-[2-(2,2-difluoropropoxy)-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 BNWVUUOLTGKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O4/c1-26(27,28)17-35-24-8-5-19-10-13-32(14-11-22(19)30-24)12-9-18-3-6-20(7-4-18)29-23(33)15-21-16-25(34-2)31-36-21/h5,8,16,18,20H,3-4,6-7,9-15,17H2,1-2H3,(H,29,33).

What are the key properties of N-[4-[2-[2-(2,2-difluoropropoxy)-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-difluoropropoxy)-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 506.59 g/mol, XLogP of 3.82, 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-difluoropropoxy)-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 138670727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).