1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane

C17H20FN3 — CID 130624204

IUPAC1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
SMILESFc1cccc(N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H20FN3/c18-16-8-4-9-17(19-16)21-11-5-10-20(12-13-21)14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyYILILBALDKJIET-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.93
Rot. Bonds3

About 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane

1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane (PubChem CID 130624204) has the molecular formula C17H20FN3 and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
PubChem CID130624204
Molecular FormulaC17H20FN3
Molecular Weight285.37 g/mol
Exact Mass285.16
IUPAC Name1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
SMILESFc1cccc(N2CCCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H20FN3/c18-16-8-4-9-17(19-16)21-11-5-10-20(12-13-21)14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2
InChIKeyYILILBALDKJIET-UHFFFAOYSA-N
XLogP2.93
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(6-fluoro-2-pyridinyl)piperazine
CID 61230129
5-[[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
CID 133337586
1-pyridin-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane
CID 95811327
N-[(1S)-1-[4-[[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 15549973
N-[2-[4-[[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]propan-2-yl]acetamide
CID 11501572
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112862175
2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 55128004
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-1H-pyrimidin-6-one
CID 154779983
6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
4-(4-benzylpiperazin-1-yl)-N-(2,6-difluorophenyl)pyrimidin-2-amine
CID 112896317
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane (CID 130624204) is 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane is Fc1cccc(N2CCCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane?
The InChIKey is YILILBALDKJIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3/c18-16-8-4-9-17(19-16)21-11-5-10-20(12-13-21)14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-14H2.
What are the key properties of 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane?
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane has a molecular weight of 285.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 130624204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).