6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid

C20H20FN3O4 — CID 119182737

IUPAC6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C20H20FN3O4/c21-15-5-1-4-14(12-15)13-18(25)23-8-3-9-24(11-10-23)19(26)16-6-2-7-17(22-16)20(27)28/h1-2,4-7,12H,3,8-11,13H2,(H,27,28)
InChIKeyMYDFRHXHOUIDPS-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.84
Rot. Bonds4

About 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid

6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119182737) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID119182737
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)n1
InChIInChI=1S/C20H20FN3O4/c21-15-5-1-4-14(12-15)13-18(25)23-8-3-9-24(11-10-23)19(26)16-6-2-7-17(22-16)20(27)28/h1-2,4-7,12H,3,8-11,13H2,(H,27,28)
InChIKeyMYDFRHXHOUIDPS-UHFFFAOYSA-N
XLogP1.84
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]pyridine-2-carboxylic acid
CID 119182748
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
6-[4-(2-cyclopentylacetyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119184625
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 110809743
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
cis-(1R,3S)-3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065727
2-(3-fluorophenyl)-1-[4-(3-hydroxy-5-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 136533482
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid (CID 119182737) is 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CC2)n1.
What is the InChIKey of 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is MYDFRHXHOUIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-15-5-1-4-14(12-15)13-18(25)23-8-3-9-24(11-10-23)19(26)16-6-2-7-17(22-16)20(27)28/h1-2,4-7,12H,3,8-11,13H2,(H,27,28).
What are the key properties of 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid?
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 385.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119182737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).