3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane

C51H45BrN4O2 — CID 158744376

IUPAC3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane
SMILESBrc1cccnc1.C.C#Cc1cccc(C2=Nc3cc(C)c(C)cc3CC(=O)C2)c1.Cc1cc2c(cc1C)N=C(c1cccc(C#Cc3cccnc3)c1)CC(=O)C2
InChIInChI=1S/C25H20N2O.C20H17NO.C5H4BrN.CH4/c1-17-11-22-14-23(28)15-25(27-24(22)12-18(17)2)21-7-3-5-19(13-21)8-9-20-6-4-10-26-16-20;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;6-5-2-1-3-7-4-5;/h3-7,10-13,16H,14-15H2,1-2H3;1,5-10H,11-12H2,2-3H3;1-4H;1H4
InChIKeyIMRULXDVYIZLCI-UHFFFAOYSA-N
MW825.85 g/mol
LogP11.14
Rot. Bonds2

About 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane

3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane (PubChem CID 158744376) has the molecular formula C51H45BrN4O2 and a molecular weight of 825.85 g/mol. Its IUPAC name is 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane.

Molecular Properties

Compound Name3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane
PubChem CID158744376
Molecular FormulaC51H45BrN4O2
Molecular Weight825.85 g/mol
Exact Mass824.27
IUPAC Name3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane
SMILESBrc1cccnc1.C.C#Cc1cccc(C2=Nc3cc(C)c(C)cc3CC(=O)C2)c1.Cc1cc2c(cc1C)N=C(c1cccc(C#Cc3cccnc3)c1)CC(=O)C2
InChIInChI=1S/C25H20N2O.C20H17NO.C5H4BrN.CH4/c1-17-11-22-14-23(28)15-25(27-24(22)12-18(17)2)21-7-3-5-19(13-21)8-9-20-6-4-10-26-16-20;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;6-5-2-1-3-7-4-5;/h3-7,10-13,16H,14-15H2,1-2H3;1,5-10H,11-12H2,2-3H3;1-4H;1H4
InChIKeyIMRULXDVYIZLCI-UHFFFAOYSA-N
XLogP11.14
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.85
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane?
The IUPAC name of 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane (CID 158744376) is 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane.
What is the SMILES notation for 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane?
The canonical SMILES for 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane is Brc1cccnc1.C.C#Cc1cccc(C2=Nc3cc(C)c(C)cc3CC(=O)C2)c1.Cc1cc2c(cc1C)N=C(c1cccc(C#Cc3cccnc3)c1)CC(=O)C2.
What is the InChIKey of 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane?
The InChIKey is IMRULXDVYIZLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O.C20H17NO.C5H4BrN.CH4/c1-17-11-22-14-23(28)15-25(27-24(22)12-18(17)2)21-7-3-5-19(13-21)8-9-20-6-4-10-26-16-20;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;6-5-2-1-3-7-4-5;/h3-7,10-13,16H,14-15H2,1-2H3;1,5-10H,11-12H2,2-3H3;1-4H;1H4.
What are the key properties of 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane?
3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane has a molecular weight of 825.85 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;7,8-dimethyl-2-[3-(2-pyridin-3-ylethynyl)phenyl]-3,5-dihydro-1-benzazepin-4-one;2-(3-ethynylphenyl)-7,8-dimethyl-3,5-dihydro-1-benzazepin-4-one;methane is sourced from PubChem (CID 158744376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).