5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C21H23FN4O — CID 131649805

IUPAC5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3CC(COCc3ccccn3)C2)cc1
InChIInChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2
InChIKeyNJXSFNXQRGXNBL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.27
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 131649805) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID131649805
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESFc1ccc(CN2Cc3ccnn3CC(COCc3ccccn3)C2)cc1
InChIInChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2
InChIKeyNJXSFNXQRGXNBL-UHFFFAOYSA-N
XLogP3.27
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-{[4-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56897873
3-(Cyclopropylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381504
3-(Cyclopropylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97381505
5-(2-Methoxyethyl)-7-(pyridin-3-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739227
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739234
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118739239
2-[3-(3-Fluorophenyl)pyrazin-2-yl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740130
2-[6-(3-Fluorophenyl)-2-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 118740141
N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]oxan-4-amine
CID 118746802
1-(oxan-4-yl)-N-[(3-pyridin-3-yl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]methanamine
CID 118746805
7-(Pyridin-3-ylmethoxymethyl)-5-(pyridin-3-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 118747045
2-[1-[2-[[3-(Trifluoromethyl)phenyl]methoxy]ethyl]pyrazol-4-yl]quinoline
CID 3533826

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 131649805) is 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Fc1ccc(CN2Cc3ccnn3CC(COCc3ccccn3)C2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is NJXSFNXQRGXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-6-4-17(5-7-19)11-25-12-18(13-26-21(14-25)8-10-24-26)15-27-16-20-3-1-2-9-23-20/h1-10,18H,11-16H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 366.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 131649805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).