1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one

C20H28N2O3 — CID 57396295

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCOCC3)cc2CC1
InChIInChI=1S/C20H28N2O3/c1-16(23)22-9-6-17-4-5-19(15-18(17)7-10-22)20(24)3-2-8-21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3
InChIKeyKJRYMAXOGNIEBS-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.93
Rot. Bonds5

About 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one (PubChem CID 57396295) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one
PubChem CID57396295
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCOCC3)cc2CC1
InChIInChI=1S/C20H28N2O3/c1-16(23)22-9-6-17-4-5-19(15-18(17)7-10-22)20(24)3-2-8-21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3
InChIKeyKJRYMAXOGNIEBS-UHFFFAOYSA-N
XLogP1.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one (CID 57396295) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCOCC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one?
The InChIKey is KJRYMAXOGNIEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-16(23)22-9-6-17-4-5-19(15-18(17)7-10-22)20(24)3-2-8-21-11-13-25-14-12-21/h4-5,15H,2-3,6-14H2,1H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one has a molecular weight of 344.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 57396295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).