8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one

C17H25NO2 — CID 54580941

IUPAC8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCCCN1Cc2cc(OC)ccc2CC(C)C1=O
InChIInChI=1S/C17H25NO2/c1-4-5-6-9-18-12-15-11-16(20-3)8-7-14(15)10-13(2)17(18)19/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyNGNIPCVWJJERNQ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.41
Rot. Bonds5

About 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one

8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 54580941) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID54580941
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCCCN1Cc2cc(OC)ccc2CC(C)C1=O
InChIInChI=1S/C17H25NO2/c1-4-5-6-9-18-12-15-11-16(20-3)8-7-14(15)10-13(2)17(18)19/h7-8,11,13H,4-6,9-10,12H2,1-3H3
InChIKeyNGNIPCVWJJERNQ-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.41
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 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one (CID 54580941) is 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one is CCCCCN1Cc2cc(OC)ccc2CC(C)C1=O.
What is the InChIKey of 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is NGNIPCVWJJERNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-4-5-6-9-18-12-15-11-16(20-3)8-7-14(15)10-13(2)17(18)19/h7-8,11,13H,4-6,9-10,12H2,1-3H3.
What are the key properties of 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one?
8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 275.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-methyl-2-pentyl-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 54580941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).