1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one

C22H30FN5O — CID 29216282

IUPAC1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1CCN1CCCCC1
InChIInChI=1S/C22H30FN5O/c23-20-6-4-18(5-7-20)22-19(16-24-25-22)17-27-11-8-21(29)28(15-13-27)14-12-26-9-2-1-3-10-26/h4-7,16H,1-3,8-15,17H2,(H,24,25)
InChIKeyDSSGFTKCFSBLND-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.74
Rot. Bonds6

About 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one

1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one (PubChem CID 29216282) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
PubChem CID29216282
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1CCN1CCCCC1
InChIInChI=1S/C22H30FN5O/c23-20-6-4-18(5-7-20)22-19(16-24-25-22)17-27-11-8-21(29)28(15-13-27)14-12-26-9-2-1-3-10-26/h4-7,16H,1-3,8-15,17H2,(H,24,25)
InChIKeyDSSGFTKCFSBLND-UHFFFAOYSA-N
XLogP2.74
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

N-{[5-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]methyl}-N-Methylethane-1,2-Diamine
CID 86304614
1-(3-(4-Fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one
CID 57076369
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 67977926
1-(2-{[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]amino}ethyl)piperidine-3-carboxamide
CID 16191029
1-(3-{[(3-biphenyl-4-yl-1H-pyrazol-4-yl)methyl]amino}propyl)piperidine-3-carboxamide
CID 16191459
(2S)-1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
CID 16192301
1-[2-(3-fluorophenyl)ethyl]-6-keto-N-[2-(1H-pyrazol-4-yl)ethyl]nipecotamide
CID 24794338
4-[(4-fluorophenyl)methylidene]-1-[2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]ethyl]piperidine
CID 9886126
1-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
CID 16187261
3-(4-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
CID 16190464
N-methyl-6-oxo-N-(1H-pyrazol-5-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24791566
8-(benzenesulfonyl)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,8-triazacycloundecan-5-one
CID 110200910

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one (CID 29216282) is 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one is O=C1CCN(Cc2cn[nH]c2-c2ccc(F)cc2)CCN1CCN1CCCCC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The InChIKey is DSSGFTKCFSBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c23-20-6-4-18(5-7-20)22-19(16-24-25-22)17-27-11-8-21(29)28(15-13-27)14-12-26-9-2-1-3-10-26/h4-7,16H,1-3,8-15,17H2,(H,24,25).
What are the key properties of 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one has a molecular weight of 399.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 29216282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).