benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate

C156H146N14O12S — CID 167698165

About benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate

benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate (PubChem CID 167698165) has the molecular formula C156H146N14O12S and a molecular weight of 2441.04 g/mol. Its IUPAC name is benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
• PubChem CID: 167698165
• Molecular Formula: C156H146N14O12S
• Molecular Weight: 2441.04 g/mol
• Exact Mass: 2439.10
• IUPAC Name: benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
• SMILES: Cc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)OCc5ccccc5)ccc4N3)c2)cc(C)n1.Cc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)Oc5ccccc5)ccc4N3)c2)cc(C)n1.Cc1cc2c(cc1C)NC(c1cccc(-n3ccc4ccccc43)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccn3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ncccn3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Sc3ncccn3)c1)CC(=O)C2
• InChI: InChI=1S/C32H30N2O3.C31H28N2O3.C26H24N2O.C23H22N2O2.C22H21N3O2.C22H21N3OS/c1-21-13-27(14-22(2)33-21)25-9-6-10-26(17-25)31-19-29(35)18-28-15-24(11-12-30(28)34-31)16-32(36)37-20-23-7-4-3-5-8-23;1-20-13-25(14-21(2)32-20)23-7-6-8-24(17-23)30-19-27(34)18-26-15-22(11-12-29(26)33-30)16-31(35)36-28-9-4-3-5-10-28;1-17-12-21-15-23(29)16-25(27-24(21)13-18(17)2)20-7-5-8-22(14-20)28-11-10-19-6-3-4-9-26(19)28;1-15-10-18-12-19(26)14-22(25-21(18)11-16(15)2)17-6-5-7-20(13-17)27-23-8-3-4-9-24-23;2*1-14-9-17-11-18(26)13-21(25-20(17)10-15(14)2)16-5-3-6-19(12-16)27-22-23-7-4-8-24-22/h3-15,17,31,34H,16,18-20H2,1-2H3;3-15,17,30,33H,16,18-19H2,1-2H3;3-14,25,27H,15-16H2,1-2H3;3-11,13,22,25H,12,14H2,1-2H3;2*3-10,12,21,25H,11,13H2,1-2H3
• InChIKey: XZAKRDTYLAYONV-UHFFFAOYSA-N
• XLogP: 33.04
• TPSA: 340.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2441.04
LogP ≤ 5	33.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?

The IUPAC name of benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate (CID 167698165) is benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate.

What is the SMILES notation for benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?

The canonical SMILES for benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate is Cc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)OCc5ccccc5)ccc4N3)c2)cc(C)n1.Cc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)Oc5ccccc5)ccc4N3)c2)cc(C)n1.Cc1cc2c(cc1C)NC(c1cccc(-n3ccc4ccccc43)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccn3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ncccn3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Sc3ncccn3)c1)CC(=O)C2.

What is the InChIKey of benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?

The InChIKey is XZAKRDTYLAYONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3.C31H28N2O3.C26H24N2O.C23H22N2O2.C22H21N3O2.C22H21N3OS/c1-21-13-27(14-22(2)33-21)25-9-6-10-26(17-25)31-19-29(35)18-28-15-24(11-12-30(28)34-31)16-32(36)37-20-23-7-4-3-5-8-23;1-20-13-25(14-21(2)32-20)23-7-6-8-24(17-23)30-19-27(34)18-26-15-22(11-12-29(26)33-30)16-31(35)36-28-9-4-3-5-10-28;1-17-12-21-15-23(29)16-25(27-24(21)13-18(17)2)20-7-5-8-22(14-20)28-11-10-19-6-3-4-9-26(19)28;1-15-10-18-12-19(26)14-22(25-21(18)11-16(15)2)17-6-5-7-20(13-17)27-23-8-3-4-9-24-23;2*1-14-9-17-11-18(26)13-21(25-20(17)10-15(14)2)16-5-3-6-19(12-16)27-22-23-7-4-8-24-22/h3-15,17,31,34H,16,18-20H2,1-2H3;3-15,17,30,33H,16,18-19H2,1-2H3;3-14,25,27H,15-16H2,1-2H3;3-11,13,22,25H,12,14H2,1-2H3;2*3-10,12,21,25H,11,13H2,1-2H3.

What are the key properties of benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?

benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate has a molecular weight of 2441.04 g/mol, XLogP of 33.04, 22 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate;7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;7,8-dimethyl-2-(3-pyrimidin-2-ylsulfanylphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-indol-1-ylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate is sourced from PubChem (CID 167698165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).