(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one

C24H23NO2 — CID 160510740

IUPAC(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3ccccc3OCc3ccccc3)c2N1
InChIInChI=1S/C24H23NO2/c1-17-14-20(26)15-19-10-7-12-22(24(19)25-17)21-11-5-6-13-23(21)27-16-18-8-3-2-4-9-18/h2-13,17,25H,14-16H2,1H3/t17-/m1/s1
InChIKeyQSZYOGCGNUITSH-QGZVFWFLSA-N
MW357.45 g/mol
LogP5.25
Rot. Bonds4

About (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one

(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 160510740) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID160510740
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESC[C@@H]1CC(=O)Cc2cccc(-c3ccccc3OCc3ccccc3)c2N1
InChIInChI=1S/C24H23NO2/c1-17-14-20(26)15-19-10-7-12-22(24(19)25-17)21-11-5-6-13-23(21)27-16-18-8-3-2-4-9-18/h2-13,17,25H,14-16H2,1H3/t17-/m1/s1
InChIKeyQSZYOGCGNUITSH-QGZVFWFLSA-N
XLogP5.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 160510740) is (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one is C[C@@H]1CC(=O)Cc2cccc(-c3ccccc3OCc3ccccc3)c2N1.
What is the InChIKey of (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is QSZYOGCGNUITSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23NO2/c1-17-14-20(26)15-19-10-7-12-22(24(19)25-17)21-11-5-6-13-23(21)27-16-18-8-3-2-4-9-18/h2-13,17,25H,14-16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
(2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 357.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(2-phenylmethoxyphenyl)-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 160510740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).