1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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

C126H124ClN11O11 — CID 161316347

About 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 161316347) has the molecular formula C126H124ClN11O11 and a molecular weight of 2003.90 g/mol. Its IUPAC name is 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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: 161316347
• Molecular Formula: C126H124ClN11O11
• Molecular Weight: 2003.90 g/mol
• Exact Mass: 2001.92
• IUPAC Name: 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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: C#Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.COc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)C(C)(C)C)c1onc(C)c1-2.[C-]#[N+]c1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1
• InChI: InChI=1S/C26H24N2O2.C25H25ClN2O2.C25H23N3O2.C25H26N2O3.C25H26N2O2/c1-6-17-11-13-18(14-12-17)24-20-10-8-7-9-19(20)23-16(2)28-30-25(23)21(27-24)15-22(29)26(3,4)5;1-14-7-6-8-18-21(14)23(16-9-11-17(26)12-10-16)27-19(13-20(29)25(3,4)5)24-22(18)15(2)28-30-24;1-15-22-18-8-6-7-9-19(18)23(16-10-12-17(26-5)13-11-16)27-20(24(22)30-28-15)14-21(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/h1,7-14,21H,15H2,2-5H3;6-12,19H,13H2,1-5H3;6-13,20H,14H2,1-4H3;6-13,20H,14H2,1-5H3;6-13,20H,14H2,1-5H3/t21-;19-;3*20-/m00000/s1
• InChIKey: VJNXGHKTIJBUOG-FICOTJQISA-N
• XLogP: 29.55
• TPSA: 290.89 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.90
LogP ≤ 5	29.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 161316347) is 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 C#Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.COc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.Cc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)C(C)(C)C)c1onc(C)c1-2.[C-]#[N+]c1ccc(C2=N[C@@H](CC(=O)C(C)(C)C)c3onc(C)c3-c3ccccc32)cc1.

What is the InChIKey of 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 VJNXGHKTIJBUOG-FICOTJQISA-N. The full InChI is InChI=1S/C26H24N2O2.C25H25ClN2O2.C25H23N3O2.C25H26N2O3.C25H26N2O2/c1-6-17-11-13-18(14-12-17)24-20-10-8-7-9-19(20)23-16(2)28-30-25(23)21(27-24)15-22(29)26(3,4)5;1-14-7-6-8-18-21(14)23(16-9-11-17(26)12-10-16)27-19(13-20(29)25(3,4)5)24-22(18)15(2)28-30-24;1-15-22-18-8-6-7-9-19(18)23(16-10-12-17(26-5)13-11-16)27-20(24(22)30-28-15)14-21(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/h1,7-14,21H,15H2,2-5H3;6-12,19H,13H2,1-5H3;6-13,20H,14H2,1-4H3;6-13,20H,14H2,1-5H3;6-13,20H,14H2,1-5H3/t21-;19-;3*20-/m00000/s1.

What are the key properties of 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 2003.90 g/mol, XLogP of 29.55, 16 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-6-(4-chlorophenyl)-1,7-dimethyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;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-ethynylphenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-2-one;1-[(4S)-6-(4-isocyanophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepin-4-yl]-3,3-dimethylbutan-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 161316347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).