2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide

C29H35N5O4 — CID 75302146

About 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide

2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide (PubChem CID 75302146) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide
• PubChem CID: 75302146
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide
• SMILES: CC(CO)NC(=O)C(C)(C)N1CCc2ccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cc2CC1
• InChI: InChI=1S/C29H35N5O4/c1-18(2)37-25-9-8-23(15-24(25)16-30)27-32-26(33-38-27)22-7-6-20-10-12-34(13-11-21(20)14-22)29(4,5)28(36)31-19(3)17-35/h6-9,14-15,18-19,35H,10-13,17H2,1-5H3,(H,31,36)
• InChIKey: NFLYQACUMOUORP-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 124.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide?

The IUPAC name of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide (CID 75302146) is 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide.

What is the SMILES notation for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide?

The canonical SMILES for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide is CC(CO)NC(=O)C(C)(C)N1CCc2ccc(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cc2CC1.

What is the InChIKey of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide?

The InChIKey is NFLYQACUMOUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-18(2)37-25-9-8-23(15-24(25)16-30)27-32-26(33-38-27)22-7-6-20-10-12-34(13-11-21(20)14-22)29(4,5)28(36)31-19(3)17-35/h6-9,14-15,18-19,35H,10-13,17H2,1-5H3,(H,31,36).

What are the key properties of 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide?

2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide has a molecular weight of 517.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N-(1-hydroxypropan-2-yl)-2-methylpropanamide is sourced from PubChem (CID 75302146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).