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

C26H36F2N4O4 — CID 155484067

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

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide (PubChem CID 155484067) has the molecular formula C26H36F2N4O4 and a molecular weight of 506.59 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]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
• PubChem CID: 155484067
• Molecular Formula: C26H36F2N4O4
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide
• SMILES: COc1cc(CCC(=O)NC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)on1
• InChI: InChI=1S/C26H36F2N4O4/c1-34-26-16-21(36-31-26)7-8-24(33)29-20-5-2-18(3-6-20)10-13-32-14-11-19-4-9-25(35-17-23(27)28)30-22(19)12-15-32/h4,9,16,18,20,23H,2-3,5-8,10-15,17H2,1H3,(H,29,33)
• InChIKey: YVXIWQUBYNTGFN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• 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-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide?

The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide (CID 155484067) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide is COc1cc(CCC(=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]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide?

The InChIKey is YVXIWQUBYNTGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O4/c1-34-26-16-21(36-31-26)7-8-24(33)29-20-5-2-18(3-6-20)10-13-32-14-11-19-4-9-25(35-17-23(27)28)30-22(19)12-15-32/h4,9,16,18,20,23H,2-3,5-8,10-15,17H2,1H3,(H,29,33).

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

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide has a molecular weight of 506.59 g/mol, XLogP of 3.82, 11 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]-3-(3-methoxy-1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 155484067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).