5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C27H28F2N4O4 — CID 67283804

About 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 67283804) has the molecular formula C27H28F2N4O4 and a molecular weight of 510.54 g/mol. Its IUPAC name is 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
• PubChem CID: 67283804
• Molecular Formula: C27H28F2N4O4
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.21
• IUPAC Name: 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
• SMILES: CC(C)(C)C1CN(C(=O)O)CCc2cc(-c3noc(-c4ccc(OC(CF)CF)c(C#N)c4)n3)ccc21
• InChI: InChI=1S/C27H28F2N4O4/c1-27(2,3)22-15-33(26(34)35)9-8-16-10-17(4-6-21(16)22)24-31-25(37-32-24)18-5-7-23(19(11-18)14-30)36-20(12-28)13-29/h4-7,10-11,20,22H,8-9,12-13,15H2,1-3H3,(H,34,35)
• InChIKey: ZGELMMLMONSMAD-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 112.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

The IUPAC name of 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 67283804) is 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

The canonical SMILES for 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is CC(C)(C)C1CN(C(=O)O)CCc2cc(-c3noc(-c4ccc(OC(CF)CF)c(C#N)c4)n3)ccc21.

What is the InChIKey of 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

The InChIKey is ZGELMMLMONSMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O4/c1-27(2,3)22-15-33(26(34)35)9-8-16-10-17(4-6-21(16)22)24-31-25(37-32-24)18-5-7-23(19(11-18)14-30)36-20(12-28)13-29/h4-7,10-11,20,22H,8-9,12-13,15H2,1-3H3,(H,34,35).

What are the key properties of 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?

5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 510.54 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-[5-[3-cyano-4-(1,3-difluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 67283804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).