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

C20H28N2O2 — CID 57394547

IUPAC1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCCC3)cc2CC1
InChIInChI=1S/C20H28N2O2/c1-16(23)22-13-8-17-6-7-19(15-18(17)9-14-22)20(24)5-4-12-21-10-2-3-11-21/h6-7,15H,2-5,8-14H2,1H3
InChIKeyLZIVYOUUKLWWDI-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.69
Rot. Bonds5

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

1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one (PubChem CID 57394547) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one
PubChem CID57394547
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one
SMILESCC(=O)N1CCc2ccc(C(=O)CCCN3CCCC3)cc2CC1
InChIInChI=1S/C20H28N2O2/c1-16(23)22-13-8-17-6-7-19(15-18(17)9-14-22)20(24)5-4-12-21-10-2-3-11-21/h6-7,15H,2-5,8-14H2,1H3
InChIKeyLZIVYOUUKLWWDI-UHFFFAOYSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one (CID 57394547) is 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one is CC(=O)N1CCc2ccc(C(=O)CCCN3CCCC3)cc2CC1.
What is the InChIKey of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one?
The InChIKey is LZIVYOUUKLWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-16(23)22-13-8-17-6-7-19(15-18(17)9-14-22)20(24)5-4-12-21-10-2-3-11-21/h6-7,15H,2-5,8-14H2,1H3.
What are the key properties of 1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one?
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-pyrrolidin-1-ylbutan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 57394547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).