phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate

C32H30N2O3 — CID 162119095

IUPACphenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
SMILESCc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)Oc5ccccc5)c(C)cc4N3)c2)cc(C)n1
InChIInChI=1S/C32H30N2O3/c1-20-12-30-27(16-25(20)18-32(36)37-29-10-5-4-6-11-29)17-28(35)19-31(34-30)24-9-7-8-23(15-24)26-13-21(2)33-22(3)14-26/h4-16,31,34H,17-19H2,1-3H3
InChIKeyJRWZOQOKRBGRKE-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.49
Rot. Bonds5

About phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate

phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate (PubChem CID 162119095) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
PubChem CID162119095
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Namephenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate
SMILESCc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)Oc5ccccc5)c(C)cc4N3)c2)cc(C)n1
InChIInChI=1S/C32H30N2O3/c1-20-12-30-27(16-25(20)18-32(36)37-29-10-5-4-6-11-29)17-28(35)19-31(34-30)24-9-7-8-23(15-24)26-13-21(2)33-22(3)14-26/h4-16,31,34H,17-19H2,1-3H3
InChIKeyJRWZOQOKRBGRKE-UHFFFAOYSA-N
XLogP6.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?
The IUPAC name of phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate (CID 162119095) is phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate.
What is the SMILES notation for phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?
The canonical SMILES for phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate is Cc1cc(-c2cccc(C3CC(=O)Cc4cc(CC(=O)Oc5ccccc5)c(C)cc4N3)c2)cc(C)n1.
What is the InChIKey of phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?
The InChIKey is JRWZOQOKRBGRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-20-12-30-27(16-25(20)18-32(36)37-29-10-5-4-6-11-29)17-28(35)19-31(34-30)24-9-7-8-23(15-24)26-13-21(2)33-22(3)14-26/h4-16,31,34H,17-19H2,1-3H3.
What are the key properties of phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate?
phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate has a molecular weight of 490.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-8-methyl-4-oxo-1,2,3,5-tetrahydro-1-benzazepin-7-yl]acetate is sourced from PubChem (CID 162119095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).