(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H22N2O3 — CID 98433199

IUPAC(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N1CCCCc3ccccc31)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O3/c24-17(22-10-4-3-6-13-5-1-2-7-16(13)22)12-23-20(25)18-14-8-9-15(11-14)19(18)21(23)26/h1-2,5,7-9,14-15,18-19H,3-4,6,10-12H2/t14-,15-,18-,19-/m0/s1
InChIKeyHDOKGRXOAWKABP-LNMJFAINSA-N
MW350.42 g/mol
LogP2.16
Rot. Bonds2

About (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98433199) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98433199
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N1CCCCc3ccccc31)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O3/c24-17(22-10-4-3-6-13-5-1-2-7-16(13)22)12-23-20(25)18-14-8-9-15(11-14)19(18)21(23)26/h1-2,5,7-9,14-15,18-19H,3-4,6,10-12H2/t14-,15-,18-,19-/m0/s1
InChIKeyHDOKGRXOAWKABP-LNMJFAINSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2701096
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4099040
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 3242996
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
(1S,2R,3S,4R)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100810787
(1R,2S,3S,4S)-3-(3,4-dihydro-2H-quinoline-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40555350
N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98364953
N-[2-(2,3-dihydroindol-1-ylmethyl)phenyl]-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 129419104

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98433199) is (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1CC(=O)N1CCCCc3ccccc31)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HDOKGRXOAWKABP-LNMJFAINSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-17(22-10-4-3-6-13-5-1-2-7-16(13)22)12-23-20(25)18-14-8-9-15(11-14)19(18)21(23)26/h1-2,5,7-9,14-15,18-19H,3-4,6,10-12H2/t14-,15-,18-,19-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 350.42 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[2-oxo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).