[2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid

C25H23F2N5O5 — CID 68639760

About [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid

[2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid (PubChem CID 68639760) has the molecular formula C25H23F2N5O5 and a molecular weight of 511.49 g/mol. Its IUPAC name is [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 68639760
• Molecular Formula: C25H23F2N5O5
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.17
• IUPAC Name: [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid
• SMILES: N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CNC(=O)O)CC4)no2)ccc1OC(CF)CF
• InChI: InChI=1S/C25H23F2N5O5/c26-11-20(12-27)36-21-4-3-18(10-19(21)13-28)24-30-23(31-37-24)17-2-1-15-5-7-32(8-6-16(15)9-17)22(33)14-29-25(34)35/h1-4,9-10,20,29H,5-8,11-12,14H2,(H,34,35)
• InChIKey: BAIBDCIMIGQUNN-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 141.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid (CID 68639760) is [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid is N#Cc1cc(-c2nc(-c3ccc4c(c3)CCN(C(=O)CNC(=O)O)CC4)no2)ccc1OC(CF)CF.

What is the InChIKey of [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid?

The InChIKey is BAIBDCIMIGQUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O5/c26-11-20(12-27)36-21-4-3-18(10-19(21)13-28)24-30-23(31-37-24)17-2-1-15-5-7-32(8-6-16(15)9-17)22(33)14-29-25(34)35/h1-4,9-10,20,29H,5-8,11-12,14H2,(H,34,35).

What are the key properties of [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid?

[2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid has a molecular weight of 511.49 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68639760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).