2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane

C64H72BrN3O9 — CID 161336698

About 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane

2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane (PubChem CID 161336698) has the molecular formula C64H72BrN3O9 and a molecular weight of 1107.20 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane
• PubChem CID: 161336698
• Molecular Formula: C64H72BrN3O9
• Molecular Weight: 1107.20 g/mol
• Exact Mass: 1105.45
• IUPAC Name: 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane
• SMILES: C.C1CCOC1.CO.COC(=O)c1cccc(C2=Nc3cc(C)c(C)cc3CC(=O)C2)c1.COC(=O)c1cccc(C2CC(=O)Cc3cc(C)c(C)cc3N2)c1.Cc1cc2c(cc1C)N=C(c1cccc(Br)c1)CC(=O)C2
• InChI: InChI=1S/C20H21NO3.C20H19NO3.C18H16BrNO.C4H8O.CH4O.CH4/c2*1-12-7-16-10-17(22)11-19(21-18(16)8-13(12)2)14-5-4-6-15(9-14)20(23)24-3;1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13;1-2-4-5-3-1;1-2;/h4-9,19,21H,10-11H2,1-3H3;4-9H,10-11H2,1-3H3;3-8H,9-10H2,1-2H3;1-4H2;2H,1H3;1H4
• InChIKey: VMCWJNJUKJQDCG-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 170.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.20
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane?

The IUPAC name of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane (CID 161336698) is 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane.

What is the SMILES notation for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane?

The canonical SMILES for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane is C.C1CCOC1.CO.COC(=O)c1cccc(C2=Nc3cc(C)c(C)cc3CC(=O)C2)c1.COC(=O)c1cccc(C2CC(=O)Cc3cc(C)c(C)cc3N2)c1.Cc1cc2c(cc1C)N=C(c1cccc(Br)c1)CC(=O)C2.

What is the InChIKey of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane?

The InChIKey is VMCWJNJUKJQDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C20H19NO3.C18H16BrNO.C4H8O.CH4O.CH4/c2*1-12-7-16-10-17(22)11-19(21-18(16)8-13(12)2)14-5-4-6-15(9-14)20(23)24-3;1-11-6-14-9-16(21)10-18(20-17(14)7-12(11)2)13-4-3-5-15(19)8-13;1-2-4-5-3-1;1-2;/h4-9,19,21H,10-11H2,1-3H3;4-9H,10-11H2,1-3H3;3-8H,9-10H2,1-2H3;1-4H2;2H,1H3;1H4.

What are the key properties of 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane?

2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane has a molecular weight of 1107.20 g/mol, XLogP of 13.23, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane;methanol;methyl 3-(7,8-dimethyl-4-oxo-3,5-dihydro-1-benzazepin-2-yl)benzoate;methyl 3-(7,8-dimethyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-2-yl)benzoate;oxolane is sourced from PubChem (CID 161336698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).