3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid

C20H27FN4O3 — CID 154919166

IUPAC3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
SMILESCn1cc(CN2CCCN(C(=O)CCc3cccc(F)c3)CC2)cn1.O=CO
InChIInChI=1S/C19H25FN4O.CH2O2/c1-22-14-17(13-21-22)15-23-8-3-9-24(11-10-23)19(25)7-6-16-4-2-5-18(20)12-16;2-1-3/h2,4-5,12-14H,3,6-11,15H2,1H3;1H,(H,2,3)
InChIKeyJIYYWRSEKHWVKP-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.93
Rot. Bonds5

About 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid

3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid (PubChem CID 154919166) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
PubChem CID154919166
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC Name3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
SMILESCn1cc(CN2CCCN(C(=O)CCc3cccc(F)c3)CC2)cn1.O=CO
InChIInChI=1S/C19H25FN4O.CH2O2/c1-22-14-17(13-21-22)15-23-8-3-9-24(11-10-23)19(25)7-6-16-4-2-5-18(20)12-16;2-1-3/h2,4-5,12-14H,3,6-11,15H2,1H3;1H,(H,2,3)
InChIKeyJIYYWRSEKHWVKP-UHFFFAOYSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
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3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
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CID 91785576
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
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1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid?
The IUPAC name of 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid (CID 154919166) is 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid?
The canonical SMILES for 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid is Cn1cc(CN2CCCN(C(=O)CCc3cccc(F)c3)CC2)cn1.O=CO.
What is the InChIKey of 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid?
The InChIKey is JIYYWRSEKHWVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O.CH2O2/c1-22-14-17(13-21-22)15-23-8-3-9-24(11-10-23)19(25)7-6-16-4-2-5-18(20)12-16;2-1-3/h2,4-5,12-14H,3,6-11,15H2,1H3;1H,(H,2,3).
What are the key properties of 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid?
3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid has a molecular weight of 390.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid is sourced from PubChem (CID 154919166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).