2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one

C26H33NO2 — CID 58708064

IUPAC2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccc(OCCCc3ccccc3)cc2CCCN1CC1CCCCC1
InChIInChI=1S/C26H33NO2/c28-26-25-16-15-24(29-18-8-13-21-9-3-1-4-10-21)19-23(25)14-7-17-27(26)20-22-11-5-2-6-12-22/h1,3-4,9-10,15-16,19,22H,2,5-8,11-14,17-18,20H2
InChIKeyOGIMFNQFBXLAFM-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.67
Rot. Bonds7

About 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one

2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 58708064) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID58708064
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccc(OCCCc3ccccc3)cc2CCCN1CC1CCCCC1
InChIInChI=1S/C26H33NO2/c28-26-25-16-15-24(29-18-8-13-21-9-3-1-4-10-21)19-23(25)14-7-17-27(26)20-22-11-5-2-6-12-22/h1,3-4,9-10,15-16,19,22H,2,5-8,11-14,17-18,20H2
InChIKeyOGIMFNQFBXLAFM-UHFFFAOYSA-N
XLogP5.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one (CID 58708064) is 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccc(OCCCc3ccccc3)cc2CCCN1CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is OGIMFNQFBXLAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c28-26-25-16-15-24(29-18-8-13-21-9-3-1-4-10-21)19-23(25)14-7-17-27(26)20-22-11-5-2-6-12-22/h1,3-4,9-10,15-16,19,22H,2,5-8,11-14,17-18,20H2.
What are the key properties of 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one?
2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 391.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-7-(3-phenylpropoxy)-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 58708064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).