2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H19FN4O3 — CID 134714283

IUPAC2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1cnccn1)N1CCCN(C(=O)C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4O3/c19-14-4-2-13(3-5-14)16(24)18(26)23-9-1-8-22(10-11-23)17(25)15-12-20-6-7-21-15/h2-7,12,16,24H,1,8-11H2
InChIKeyJDNJZGROCOPFRL-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.02
Rot. Bonds3

About 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 134714283) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID134714283
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1cnccn1)N1CCCN(C(=O)C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4O3/c19-14-4-2-13(3-5-14)16(24)18(26)23-9-1-8-22(10-11-23)17(25)15-12-20-6-7-21-15/h2-7,12,16,24H,1,8-11H2
InChIKeyJDNJZGROCOPFRL-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-diphenyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108544412
2-(4-fluorophenyl)-2-hydroxy-1-pyrrolidin-1-ylethanone
CID 82127986
2-chloro-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108569993
2-(4-hydroxyphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108545528
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
2-(4-propan-2-ylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536055
2-(4-fluorophenyl)-2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 134506544
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 95582482
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 138810371
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95532367

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 134714283) is 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(c1cnccn1)N1CCCN(C(=O)C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JDNJZGROCOPFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c19-14-4-2-13(3-5-14)16(24)18(26)23-9-1-8-22(10-11-23)17(25)15-12-20-6-7-21-15/h2-7,12,16,24H,1,8-11H2.
What are the key properties of 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 358.37 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-hydroxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134714283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).