4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide

C23H26FN5O — CID 86967117

IUPAC4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(-n2cccn2)c1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN5O/c24-21-8-6-19(7-9-21)18-27-11-3-12-28(15-14-27)23(30)25-17-20-4-1-5-22(16-20)29-13-2-10-26-29/h1-2,4-10,13,16H,3,11-12,14-15,17-18H2,(H,25,30)
InChIKeyCQDHBORNTBCODJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.43
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 86967117) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID86967117
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cccc(-n2cccn2)c1)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN5O/c24-21-8-6-19(7-9-21)18-27-11-3-12-28(15-14-27)23(30)25-17-20-4-1-5-22(16-20)29-13-2-10-26-29/h1-2,4-10,13,16H,3,11-12,14-15,17-18H2,(H,25,30)
InChIKeyCQDHBORNTBCODJ-UHFFFAOYSA-N
XLogP3.43
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-phenoxyethyl)-N-[(3-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxamide
CID 86967084
1-[(3-fluorophenyl)methyl]-4-[(3-pyrazol-1-ylphenyl)methyl]piperazine
CID 56897722
4-benzyl-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 52934491
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966924
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112837952
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
2-benzyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrrolidine-1-carboxamide
CID 86967097
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
CID 122570069
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
4-(3-chlorophenyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboxamide
CID 35651816

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide (CID 86967117) is 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide is O=C(NCc1cccc(-n2cccn2)c1)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is CQDHBORNTBCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c24-21-8-6-19(7-9-21)18-27-11-3-12-28(15-14-27)23(30)25-17-20-4-1-5-22(16-20)29-13-2-10-26-29/h1-2,4-10,13,16H,3,11-12,14-15,17-18H2,(H,25,30).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86967117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).