3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid

C27H27NO5 — CID 68718643

IUPAC3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
SMILESCOc1cccc(OC2CCc3cc(C(=O)O)ccc3N(C(=O)C(C)c3ccccc3)C2)c1
InChIInChI=1S/C27H27NO5/c1-18(19-7-4-3-5-8-19)26(29)28-17-24(33-23-10-6-9-22(16-23)32-2)13-11-20-15-21(27(30)31)12-14-25(20)28/h3-10,12,14-16,18,24H,11,13,17H2,1-2H3,(H,30,31)
InChIKeyGKBIKABCECXSLT-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.92
Rot. Bonds6

About 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid

3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid (PubChem CID 68718643) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
PubChem CID68718643
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
SMILESCOc1cccc(OC2CCc3cc(C(=O)O)ccc3N(C(=O)C(C)c3ccccc3)C2)c1
InChIInChI=1S/C27H27NO5/c1-18(19-7-4-3-5-8-19)26(29)28-17-24(33-23-10-6-9-22(16-23)32-2)13-11-20-15-21(27(30)31)12-14-25(20)28/h3-10,12,14-16,18,24H,11,13,17H2,1-2H3,(H,30,31)
InChIKeyGKBIKABCECXSLT-UHFFFAOYSA-N
XLogP4.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660567
[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate
CID 87547159
[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 87546322
1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301139
(2S)-1-[(3S)-3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660731
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301172
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301141
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301173
(2S)-1-[(3R)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857163
2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 16661343
N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-3-methoxybenzamide
CID 95091997
(2R)-1-(2,3-dihydroindol-1-yl)-2-phenylpropan-1-one
CID 134943813

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The IUPAC name of 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid (CID 68718643) is 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The canonical SMILES for 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid is COc1cccc(OC2CCc3cc(C(=O)O)ccc3N(C(=O)C(C)c3ccccc3)C2)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
The InChIKey is GKBIKABCECXSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-18(19-7-4-3-5-8-19)26(29)28-17-24(33-23-10-6-9-22(16-23)32-2)13-11-20-15-21(27(30)31)12-14-25(20)28/h3-10,12,14-16,18,24H,11,13,17H2,1-2H3,(H,30,31).
What are the key properties of 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid?
3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid is sourced from PubChem (CID 68718643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).