2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

C144H141FN6O10 — CID 161105737

IUPAC2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC#Cc1cccc(C2CC(=O)Cc3cc(C)c(C)cc3N2)c1.Cc1cc(F)cc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cc2c(cc1C)NC(c1cccc(Cc3ccccc3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccc3)c1)CC(=O)C2.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1
InChIInChI=1S/C25H24FNO2.2C25H25NO2.C25H25NO.C24H23NO2.C20H19NO/c1-15-7-20(26)13-23(8-15)29-22-6-4-5-18(12-22)25-14-21(28)11-19-9-16(2)17(3)10-24(19)27-25;2*1-16-6-4-8-22(10-16)28-23-9-5-7-19(14-23)25-15-21(27)13-20-11-17(2)18(3)12-24(20)26-25;1-17-11-22-15-23(27)16-25(26-24(22)12-18(17)2)21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;1-16-11-19-13-20(26)15-24(25-23(19)12-17(16)2)18-7-6-10-22(14-18)27-21-8-4-3-5-9-21;1-4-15-6-5-7-16(10-15)20-12-18(22)11-17-8-13(2)14(3)9-19(17)21-20/h4-10,12-13,25,27H,11,14H2,1-3H3;2*4-12,14,25-26H,13,15H2,1-3H3;3-12,14,25-26H,13,15-16H2,1-2H3;3-12,14,24-25H,13,15H2,1-2H3;1,5-10,20-21H,11-12H2,2-3H3
InChIKeyUJAGHHCUCQYTSF-UHFFFAOYSA-N
MW2134.74 g/mol
LogP33.64
Rot. Bonds16

About 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one

2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 161105737) has the molecular formula C144H141FN6O10 and a molecular weight of 2134.74 g/mol. Its IUPAC name is 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID161105737
Molecular FormulaC144H141FN6O10
Molecular Weight2134.74 g/mol
Exact Mass2133.07
IUPAC Name2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC#Cc1cccc(C2CC(=O)Cc3cc(C)c(C)cc3N2)c1.Cc1cc(F)cc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cc2c(cc1C)NC(c1cccc(Cc3ccccc3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccc3)c1)CC(=O)C2.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1
InChIInChI=1S/C25H24FNO2.2C25H25NO2.C25H25NO.C24H23NO2.C20H19NO/c1-15-7-20(26)13-23(8-15)29-22-6-4-5-18(12-22)25-14-21(28)11-19-9-16(2)17(3)10-24(19)27-25;2*1-16-6-4-8-22(10-16)28-23-9-5-7-19(14-23)25-15-21(27)13-20-11-17(2)18(3)12-24(20)26-25;1-17-11-22-15-23(27)16-25(26-24(22)12-18(17)2)21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;1-16-11-19-13-20(26)15-24(25-23(19)12-17(16)2)18-7-6-10-22(14-18)27-21-8-4-3-5-9-21;1-4-15-6-5-7-16(10-15)20-12-18(22)11-17-8-13(2)14(3)9-19(17)21-20/h4-10,12-13,25,27H,11,14H2,1-3H3;2*4-12,14,25-26H,13,15H2,1-3H3;3-12,14,25-26H,13,15-16H2,1-2H3;3-12,14,24-25H,13,15H2,1-2H3;1,5-10,20-21H,11-12H2,2-3H3
InChIKeyUJAGHHCUCQYTSF-UHFFFAOYSA-N
XLogP33.64
TPSA211.52 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.74
LogP ≤ 533.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 161105737) is 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is C#Cc1cccc(C2CC(=O)Cc3cc(C)c(C)cc3N2)c1.Cc1cc(F)cc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cc2c(cc1C)NC(c1cccc(Cc3ccccc3)c1)CC(=O)C2.Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccc3)c1)CC(=O)C2.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.Cc1cccc(Oc2cccc(C3CC(=O)Cc4cc(C)c(C)cc4N3)c2)c1.
What is the InChIKey of 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is UJAGHHCUCQYTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2.2C25H25NO2.C25H25NO.C24H23NO2.C20H19NO/c1-15-7-20(26)13-23(8-15)29-22-6-4-5-18(12-22)25-14-21(28)11-19-9-16(2)17(3)10-24(19)27-25;2*1-16-6-4-8-22(10-16)28-23-9-5-7-19(14-23)25-15-21(27)13-20-11-17(2)18(3)12-24(20)26-25;1-17-11-22-15-23(27)16-25(26-24(22)12-18(17)2)21-10-6-9-20(14-21)13-19-7-4-3-5-8-19;1-16-11-19-13-20(26)15-24(25-23(19)12-17(16)2)18-7-6-10-22(14-18)27-21-8-4-3-5-9-21;1-4-15-6-5-7-16(10-15)20-12-18(22)11-17-8-13(2)14(3)9-19(17)21-20/h4-10,12-13,25,27H,11,14H2,1-3H3;2*4-12,14,25-26H,13,15H2,1-3H3;3-12,14,25-26H,13,15-16H2,1-2H3;3-12,14,24-25H,13,15H2,1-2H3;1,5-10,20-21H,11-12H2,2-3H3.
What are the key properties of 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one?
2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 2134.74 g/mol, XLogP of 33.64, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;bis(7,8-dimethyl-2-[3-(3-methylphenoxy)phenyl]-1,2,3,5-tetrahydro-1-benzazepin-4-one);7,8-dimethyl-2-(3-phenoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one;2-[3-(3-fluoro-5-methylphenoxy)phenyl]-7,8-dimethyl-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 161105737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).