1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one

C125H128Cl3N15O12 — CID 158058723

About 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one

1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one (PubChem CID 158058723) has the molecular formula C125H128Cl3N15O12 and a molecular weight of 2138.85 g/mol. Its IUPAC name is 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one
• PubChem CID: 158058723
• Molecular Formula: C125H128Cl3N15O12
• Molecular Weight: 2138.85 g/mol
• Exact Mass: 2135.89
• IUPAC Name: 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one
• SMILES: COc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)C(C)(C)C)c1onc(C)c1-2.Cc1c2c(cn1C)-n1c(C)nnc1[C@H](OC(=O)C(C)(C)C)N=C2c1ccc(Cl)cc1.Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)C(C)(C)C
• InChI: InChI=1S/C28H27ClN4O2.C25H25ClN2O3.C25H26N2O3.C25H26N2O2.C22H24ClN5O2/c1-16-25-20-11-8-18(23-14-33(5)15-30-23)12-21(20)26(17-6-9-19(29)10-7-17)31-22(27(25)35-32-16)13-24(34)28(2,3)4;1-14-22-18-11-10-17(30-5)12-19(18)23(15-6-8-16(26)9-7-15)27-20(24(22)31-28-14)13-21(29)25(2,3)4;1-15-22-18-8-6-7-9-19(18)23(16-10-12-17(29-5)13-11-16)26-20(24(22)30-27-15)14-21(28)25(2,3)4;1-15-10-12-17(13-11-15)23-19-9-7-6-8-18(19)22-16(2)27-29-24(22)20(26-23)14-21(28)25(3,4)5;1-12-17-16(11-27(12)6)28-13(2)25-26-19(28)20(30-21(29)22(3,4)5)24-18(17)14-7-9-15(23)10-8-14/h6-12,14-15,22H,13H2,1-5H3;6-12,20H,13H2,1-5H3;6-13,20H,14H2,1-5H3;6-13,20H,14H2,1-5H3;7-11,20H,1-6H3/t22-;4*20-/m00000/s1
• InChIKey: FKJORZLALIRILO-ZQMABBNUSA-N
• XLogP: 28.54
• TPSA: 332.42 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.85
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one (CID 158058723) is 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one is COc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)C(C)(C)C)c1onc(C)c1-2.Cc1c2c(cn1C)-n1c(C)nnc1[C@H](OC(=O)C(C)(C)C)N=C2c1ccc(Cl)cc1.Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1noc2c1-c1ccc(-c3cn(C)cn3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)C(C)(C)C.

What is the InChIKey of 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one?

The InChIKey is FKJORZLALIRILO-ZQMABBNUSA-N. The full InChI is InChI=1S/C28H27ClN4O2.C25H25ClN2O3.C25H26N2O3.C25H26N2O2.C22H24ClN5O2/c1-16-25-20-11-8-18(23-14-33(5)15-30-23)12-21(20)26(17-6-9-19(29)10-7-17)31-22(27(25)35-32-16)13-24(34)28(2,3)4;1-14-22-18-11-10-17(30-5)12-19(18)23(15-6-8-16(26)9-7-15)27-20(24(22)31-28-14)13-21(29)25(2,3)4;1-15-22-18-8-6-7-9-19(18)23(16-10-12-17(29-5)13-11-16)26-20(24(22)30-27-15)14-21(28)25(2,3)4;1-15-10-12-17(13-11-15)23-19-9-7-6-8-18(19)22-16(2)27-29-24(22)20(26-23)14-21(28)25(3,4)5;1-12-17-16(11-27(12)6)28-13(2)25-26-19(28)20(30-21(29)22(3,4)5)24-18(17)14-7-9-15(23)10-8-14/h6-12,14-15,22H,13H2,1-5H3;6-12,20H,13H2,1-5H3;6-13,20H,14H2,1-5H3;6-13,20H,14H2,1-5H3;7-11,20H,1-6H3/t22-;4*20-/m00000/s1.

What are the key properties of 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one?

1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one has a molecular weight of 2138.85 g/mol, XLogP of 28.54, 17 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-chlorophenyl)-1-methyl-8-(1-methylimidazol-4-yl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-1,4,8,11,12-pentazatricyclo[8.3.0.02,6]trideca-2,5,7,10,12-pentaen-9-yl] 2,2-dimethylpropanoate;3,3-dimethyl-1-[(4S)-1-methyl-6-(4-methylphenyl)-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]butan-2-one;1-[(4S)-6-(4-methoxyphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 158058723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).