1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane

C20H22FN5 — CID 70729491

IUPAC1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(c3ccc(Cn4ccnc4)cn3)CC2)cc1
InChIInChI=1S/C20H22FN5/c21-18-3-5-19(6-4-18)25-9-1-10-26(13-12-25)20-7-2-17(14-23-20)15-24-11-8-22-16-24/h2-8,11,14,16H,1,9-10,12-13,15H2
InChIKeyKSIDYUPKFZEMBQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane

1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane (PubChem CID 70729491) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
PubChem CID70729491
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane
SMILESFc1ccc(N2CCCN(c3ccc(Cn4ccnc4)cn3)CC2)cc1
InChIInChI=1S/C20H22FN5/c21-18-3-5-19(6-4-18)25-9-1-10-26(13-12-25)20-7-2-17(14-23-20)15-24-11-8-22-16-24/h2-8,11,14,16H,1,9-10,12-13,15H2
InChIKeyKSIDYUPKFZEMBQ-UHFFFAOYSA-N
XLogP3.18
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-(imidazol-1-ylmethyl)pyridine
CID 70717549
1-[5-(bromomethyl)-2-pyridinyl]-4-(4-fluorophenyl)piperazine
CID 107079265
[(3R)-1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3-(3-methylbut-2-enyl)piperidin-3-yl]methanol
CID 97150090
4-(4-fluorophenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165413
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55721620
5-(imidazol-1-ylmethyl)-2-[3-(2-methylphenyl)piperidin-1-yl]pyridine
CID 70755880
[1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]piperidin-3-yl]-phenylmethanone
CID 70723601
1-[(6-ethoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)-1,4-diazepane
CID 77092564
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
4-(4-fluorophenyl)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 111165661
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane?
The IUPAC name of 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane (CID 70729491) is 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane?
The canonical SMILES for 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane is Fc1ccc(N2CCCN(c3ccc(Cn4ccnc4)cn3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane?
The InChIKey is KSIDYUPKFZEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c21-18-3-5-19(6-4-18)25-9-1-10-26(13-12-25)20-7-2-17(14-23-20)15-24-11-8-22-16-24/h2-8,11,14,16H,1,9-10,12-13,15H2.
What are the key properties of 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane?
1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane has a molecular weight of 351.43 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-1,4-diazepane is sourced from PubChem (CID 70729491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).