[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone

C17H19N3O — CID 124574337

IUPAC[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCCCC[C@H]1c1ccccc1
InChIInChI=1S/C17H19N3O/c21-17(15-10-11-18-19-13-15)20-12-6-2-5-9-16(20)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,16H,2,5-6,9,12H2/t16-/m0/s1
InChIKeySQHPHWKUXCQIPK-INIZCTEOSA-N
MW281.36 g/mol
LogP3.23
Rot. Bonds2

About [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone

[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone (PubChem CID 124574337) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone
PubChem CID124574337
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCCCC[C@H]1c1ccccc1
InChIInChI=1S/C17H19N3O/c21-17(15-10-11-18-19-13-15)20-12-6-2-5-9-16(20)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,16H,2,5-6,9,12H2/t16-/m0/s1
InChIKeySQHPHWKUXCQIPK-INIZCTEOSA-N
XLogP3.23
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone (CID 124574337) is [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCCCC[C@H]1c1ccccc1.
What is the InChIKey of [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is SQHPHWKUXCQIPK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N3O/c21-17(15-10-11-18-19-13-15)20-12-6-2-5-9-16(20)14-7-3-1-4-8-14/h1,3-4,7-8,10-11,13,16H,2,5-6,9,12H2/t16-/m0/s1.
What are the key properties of [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone?
[(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 281.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-phenylazepan-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 124574337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).