7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one

C23H22N2O2 — CID 157336217

IUPAC7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCc1cc2c(cc1C)NC(c1cccc(Oc3ccccn3)c1)CC(=O)C2
InChIInChI=1S/C23H22N2O2/c1-15-10-18-12-19(26)14-22(25-21(18)11-16(15)2)17-6-5-7-20(13-17)27-23-8-3-4-9-24-23/h3-11,13,22,25H,12,14H2,1-2H3
InChIKeyMMEMDXYHHBFAGL-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.16
Rot. Bonds3

About 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one

7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 157336217) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID157336217
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCc1cc2c(cc1C)NC(c1cccc(Oc3ccccn3)c1)CC(=O)C2
InChIInChI=1S/C23H22N2O2/c1-15-10-18-12-19(26)14-22(25-21(18)11-16(15)2)17-6-5-7-20(13-17)27-23-8-3-4-9-24-23/h3-11,13,22,25H,12,14H2,1-2H3
InChIKeyMMEMDXYHHBFAGL-UHFFFAOYSA-N
XLogP5.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 157336217) is 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one is Cc1cc2c(cc1C)NC(c1cccc(Oc3ccccn3)c1)CC(=O)C2.
What is the InChIKey of 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is MMEMDXYHHBFAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-15-10-18-12-19(26)14-22(25-21(18)11-16(15)2)17-6-5-7-20(13-17)27-23-8-3-4-9-24-23/h3-11,13,22,25H,12,14H2,1-2H3.
What are the key properties of 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 358.44 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-(3-pyridin-2-yloxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 157336217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).