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

C16H23NO2 — CID 54581996

IUPAC2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCCN1Cc2cc(OC)ccc2CC(C)C1=O
InChIInChI=1S/C16H23NO2/c1-4-5-8-17-11-14-10-15(19-3)7-6-13(14)9-12(2)16(17)18/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyAYYOIYGDYHQHGP-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds4

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

2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 54581996) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID54581996
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCCCCN1Cc2cc(OC)ccc2CC(C)C1=O
InChIInChI=1S/C16H23NO2/c1-4-5-8-17-11-14-10-15(19-3)7-6-13(14)9-12(2)16(17)18/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyAYYOIYGDYHQHGP-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one (CID 54581996) is 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one is CCCCN1Cc2cc(OC)ccc2CC(C)C1=O.
What is the InChIKey of 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is AYYOIYGDYHQHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-5-8-17-11-14-10-15(19-3)7-6-13(14)9-12(2)16(17)18/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one?
2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 261.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-8-methoxy-4-methyl-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 54581996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).