1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone

C21H27N3O2 — CID 164638651

IUPAC1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC[C@@H]2C)nc1
InChIInChI=1S/C21H27N3O2/c1-17-10-11-23(16-18-6-4-3-5-7-18)12-13-24(17)21(25)14-19-8-9-20(26-2)15-22-19/h3-9,15,17H,10-14,16H2,1-2H3/t17-/m0/s1
InChIKeyASEBFDLYEXYZKB-KRWDZBQOSA-N
MW353.47 g/mol
LogP2.76
Rot. Bonds5

About 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone

1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone (PubChem CID 164638651) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
PubChem CID164638651
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC[C@@H]2C)nc1
InChIInChI=1S/C21H27N3O2/c1-17-10-11-23(16-18-6-4-3-5-7-18)12-13-24(17)21(25)14-19-8-9-20(26-2)15-22-19/h3-9,15,17H,10-14,16H2,1-2H3/t17-/m0/s1
InChIKeyASEBFDLYEXYZKB-KRWDZBQOSA-N
XLogP2.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone 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 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone (CID 164638651) is 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone is COc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC[C@@H]2C)nc1.
What is the InChIKey of 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is ASEBFDLYEXYZKB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-10-11-23(16-18-6-4-3-5-7-18)12-13-24(17)21(25)14-19-8-9-20(26-2)15-22-19/h3-9,15,17H,10-14,16H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone?
1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-4-benzyl-7-methyl-1,4-diazepan-1-yl]-2-(5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 164638651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).