4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one

C22H21FN4O2 — CID 26358500

IUPAC4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2/c23-19-6-4-5-17(13-19)15-26-12-11-25(10-9-21(26)28)22(29)18-14-24-27(16-18)20-7-2-1-3-8-20/h1-8,13-14,16H,9-12,15H2
InChIKeyUHSKCPAPXKMUGJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.89
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one

4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 26358500) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
PubChem CID26358500
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CCN1Cc1cccc(F)c1
InChIInChI=1S/C22H21FN4O2/c23-19-6-4-5-17(13-19)15-26-12-11-25(10-9-21(26)28)22(29)18-14-24-27(16-18)20-7-2-1-3-8-20/h1-8,13-14,16H,9-12,15H2
InChIKeyUHSKCPAPXKMUGJ-UHFFFAOYSA-N
XLogP2.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
azepan-1-yl-(1-phenylpyrazol-4-yl)methanone
CID 60667576
(1-phenylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226792
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42371584
(4-benzhydrylpiperazin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 9041268
1-(3-fluorobenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873908
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(1-methylpyrazole-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124818081
N-ethyl-N-[(3-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 18116117
2-(3-fluorophenyl)-1-[4-(1-phenylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 53149268
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
CID 26360657

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one (CID 26358500) is 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CCN1Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is UHSKCPAPXKMUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-19-6-4-5-17(13-19)15-26-12-11-25(10-9-21(26)28)22(29)18-14-24-27(16-18)20-7-2-1-3-8-20/h1-8,13-14,16H,9-12,15H2.
What are the key properties of 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one?
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 392.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26358500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).