3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile

C21H28N2O2 — CID 71129471

IUPAC3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile
SMILESCOc1ccc2c(c1C)[C@@]1(C=CC(O)C[C@@H]1C)CCN(CCC#N)C2
InChIInChI=1S/C21H28N2O2/c1-15-13-18(24)7-8-21(15)9-12-23(11-4-10-22)14-17-5-6-19(25-3)16(2)20(17)21/h5-8,15,18,24H,4,9,11-14H2,1-3H3/t15-,18?,21-/m0/s1
InChIKeyJRZFFIFALMQBFN-XMJRNVGFSA-N
MW340.47 g/mol
LogP3.32
Rot. Bonds3

About 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile

3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile (PubChem CID 71129471) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile
PubChem CID71129471
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile
SMILESCOc1ccc2c(c1C)[C@@]1(C=CC(O)C[C@@H]1C)CCN(CCC#N)C2
InChIInChI=1S/C21H28N2O2/c1-15-13-18(24)7-8-21(15)9-12-23(11-4-10-22)14-17-5-6-19(25-3)16(2)20(17)21/h5-8,15,18,24H,4,9,11-14H2,1-3H3/t15-,18?,21-/m0/s1
InChIKeyJRZFFIFALMQBFN-XMJRNVGFSA-N
XLogP3.32
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile?
The IUPAC name of 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile (CID 71129471) is 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile.
What is the SMILES notation for 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile?
The canonical SMILES for 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile is COc1ccc2c(c1C)[C@@]1(C=CC(O)C[C@@H]1C)CCN(CCC#N)C2.
What is the InChIKey of 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile?
The InChIKey is JRZFFIFALMQBFN-XMJRNVGFSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-13-18(24)7-8-21(15)9-12-23(11-4-10-22)14-17-5-6-19(25-3)16(2)20(17)21/h5-8,15,18,24H,4,9,11-14H2,1-3H3/t15-,18?,21-/m0/s1.
What are the key properties of 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile?
3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile has a molecular weight of 340.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4'S,5S)-6'-hydroxy-7-methoxy-4',6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,3'-cyclohexene]-2-yl]propanenitrile is sourced from PubChem (CID 71129471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).