2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid

C44H44Cl2N6O6 — CID 68500823

About 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid

2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid (PubChem CID 68500823) has the molecular formula C44H44Cl2N6O6 and a molecular weight of 823.78 g/mol. Its IUPAC name is 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid
• PubChem CID: 68500823
• Molecular Formula: C44H44Cl2N6O6
• Molecular Weight: 823.78 g/mol
• Exact Mass: 822.27
• IUPAC Name: 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCN(C(C(=O)O)C3NCCCc5cc(-c6noc(-c7ccc(OC(C)C)c(Cl)c7)n6)ccc53)C4)no2)cc1Cl
• InChI: InChI=1S/C44H44Cl2N6O6/c1-24(2)55-36-15-12-30(21-34(36)45)42-48-40(50-57-42)28-9-10-32-23-52(18-6-8-26(32)19-28)39(44(53)54)38-33-14-11-29(20-27(33)7-5-17-47-38)41-49-43(58-51-41)31-13-16-37(35(46)22-31)56-25(3)4/h9-16,19-22,24-25,38-39,47H,5-8,17-18,23H2,1-4H3,(H,53,54)
• InChIKey: WOEVBPBFZYOZMZ-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 148.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.78
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid?

The IUPAC name of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid (CID 68500823) is 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid?

The canonical SMILES for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid is CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCN(C(C(=O)O)C3NCCCc5cc(-c6noc(-c7ccc(OC(C)C)c(Cl)c7)n6)ccc53)C4)no2)cc1Cl.

What is the InChIKey of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid?

The InChIKey is WOEVBPBFZYOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44Cl2N6O6/c1-24(2)55-36-15-12-30(21-34(36)45)42-48-40(50-57-42)28-9-10-32-23-52(18-6-8-26(32)19-28)39(44(53)54)38-33-14-11-29(20-27(33)7-5-17-47-38)41-49-43(58-51-41)31-13-16-37(35(46)22-31)56-25(3)4/h9-16,19-22,24-25,38-39,47H,5-8,17-18,23H2,1-4H3,(H,53,54).

What are the key properties of 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid?

2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid has a molecular weight of 823.78 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-[7-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]acetic acid is sourced from PubChem (CID 68500823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).