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

C24H28N2O3 — CID 98137697

IUPAC(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCCCC1
InChIInChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2/t17-,18-,19+,20-,21+/m0/s1
InChIKeyOHDRKYIAFNMZNY-JRSUCEMESA-N
MW392.50 g/mol
LogP2.81
Rot. Bonds4

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

(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98137697) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98137697
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCCCC1
InChIInChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2/t17-,18-,19+,20-,21+/m0/s1
InChIKeyOHDRKYIAFNMZNY-JRSUCEMESA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98137697) is (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C([C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCCCC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OHDRKYIAFNMZNY-JRSUCEMESA-N. The full InChI is InChI=1S/C24H28N2O3/c27-22(25-12-6-1-2-7-13-25)19(14-16-8-4-3-5-9-16)26-23(28)20-17-10-11-18(15-17)21(20)24(26)29/h3-5,8-11,17-21H,1-2,6-7,12-15H2/t17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 392.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98137697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).