1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane

C21H25N5 — CID 110264524

IUPAC1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESc1ccc(N2CCN(Cc3ncc[nH]3)CC(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H25N5/c1-2-7-20(8-3-1)26-13-12-25(17-21-23-10-11-24-21)15-18(16-26)14-19-6-4-5-9-22-19/h1-11,18H,12-17H2,(H,23,24)
InChIKeyPKSVTFBFMUZNPB-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.99
Rot. Bonds5

About 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane

1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane (PubChem CID 110264524) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
PubChem CID110264524
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane
SMILESc1ccc(N2CCN(Cc3ncc[nH]3)CC(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H25N5/c1-2-7-20(8-3-1)26-13-12-25(17-21-23-10-11-24-21)15-18(16-26)14-19-6-4-5-9-22-19/h1-11,18H,12-17H2,(H,23,24)
InChIKeyPKSVTFBFMUZNPB-UHFFFAOYSA-N
XLogP2.99
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]methyl]pyridine
CID 95816983
1-(1H-imidazol-2-ylmethyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 3597309
2-[[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methyl]-6-methylpyridine
CID 110095075
1-phenyl-4-(pyridin-2-ylmethyl)piperazine
CID 1090338
2-[[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]pyridine
CID 95844895
(3S)-1-benzyl-3-(1H-imidazol-2-ylmethyl)piperidine
CID 158336198
1-(1H-imidazol-2-ylmethyl)-4-pyridin-2-yl-1,4-diazepane
CID 95811332
(8aR)-7-(1H-imidazol-2-ylmethyl)-2-phenyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368577
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]quinoline
CID 95828196
(6R)-4-(1H-imidazol-2-ylmethyl)-6-(pyrazin-2-ylmethyl)-1,4-oxazepane
CID 124948146
[1-(1H-imidazol-2-ylmethyl)azetidin-3-yl]methanol
CID 130604179
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-(2-methylphenyl)ethyl]piperidine
CID 42529056

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane (CID 110264524) is 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane is c1ccc(N2CCN(Cc3ncc[nH]3)CC(Cc3ccccn3)C2)cc1.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
The InChIKey is PKSVTFBFMUZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5/c1-2-7-20(8-3-1)26-13-12-25(17-21-23-10-11-24-21)15-18(16-26)14-19-6-4-5-9-22-19/h1-11,18H,12-17H2,(H,23,24).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane?
1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane has a molecular weight of 347.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-4-phenyl-6-(pyridin-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 110264524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).