[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C20H22FN5O2 — CID 138809243

IUPAC[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3cn[nH]c3-c3cccc(F)c3)CC2)no1
InChIInChI=1S/C20H22FN5O2/c1-14-10-18(24-28-14)20(27)26-7-3-6-25(8-9-26)13-16-12-22-23-19(16)15-4-2-5-17(21)11-15/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,22,23)
InChIKeyHERVPCLLJOENJI-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.86
Rot. Bonds4

About [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 138809243) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID138809243
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(Cc3cn[nH]c3-c3cccc(F)c3)CC2)no1
InChIInChI=1S/C20H22FN5O2/c1-14-10-18(24-28-14)20(27)26-7-3-6-25(8-9-26)13-16-12-22-23-19(16)15-4-2-5-17(21)11-15/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,22,23)
InChIKeyHERVPCLLJOENJI-UHFFFAOYSA-N
XLogP2.86
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
3-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45198658
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
1-(1-bicyclo[1.1.1]pentanyl)-4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 166300747
2-[1-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-4-yl]-2-methoxyacetic acid
CID 166289525
2-methoxy-1-[4-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 75496879
4-ethyl-5-(3-fluorophenyl)-1H-pyrazole
CID 143699505
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51176978
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 95221550

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 138809243) is [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CCCN(Cc3cn[nH]c3-c3cccc(F)c3)CC2)no1.
What is the InChIKey of [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is HERVPCLLJOENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-14-10-18(24-28-14)20(27)26-7-3-6-25(8-9-26)13-16-12-22-23-19(16)15-4-2-5-17(21)11-15/h2,4-5,10-12H,3,6-9,13H2,1H3,(H,22,23).
What are the key properties of [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 383.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 138809243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).