2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one

C23H30N4O — CID 44582178

IUPAC2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H30N4O/c28-23-21-10-2-1-8-20(21)9-7-15-27(23)14-6-5-13-25-16-18-26(19-17-25)22-11-3-4-12-24-22/h1-4,8,10-12H,5-7,9,13-19H2
InChIKeyZEZPYBMUPDTITR-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.07
Rot. Bonds6

About 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 44582178) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID44582178
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1CCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C23H30N4O/c28-23-21-10-2-1-8-20(21)9-7-15-27(23)14-6-5-13-25-16-18-26(19-17-25)22-11-3-4-12-24-22/h1-4,8,10-12H,5-7,9,13-19H2
InChIKeyZEZPYBMUPDTITR-UHFFFAOYSA-N
XLogP3.07
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 44582178) is 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1CCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is ZEZPYBMUPDTITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c28-23-21-10-2-1-8-20(21)9-7-15-27(23)14-6-5-13-25-16-18-26(19-17-25)22-11-3-4-12-24-22/h1-4,8,10-12H,5-7,9,13-19H2.
What are the key properties of 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 44582178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).