1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone

C19H20FN5O — CID 155566559

IUPAC1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C19H20FN5O/c1-14(26)23-8-2-9-24(12-11-23)18-7-10-25-13-17(21-19(25)22-18)15-3-5-16(20)6-4-15/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyXWEUCDXQARJJIK-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.59
Rot. Bonds2

About 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 155566559) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID155566559
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1
InChIInChI=1S/C19H20FN5O/c1-14(26)23-8-2-9-24(12-11-23)18-7-10-25-13-17(21-19(25)22-18)15-3-5-16(20)6-4-15/h3-7,10,13H,2,8-9,11-12H2,1H3
InChIKeyXWEUCDXQARJJIK-UHFFFAOYSA-N
XLogP2.59
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone (CID 155566559) is 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ccn3cc(-c4ccc(F)cc4)nc3n2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XWEUCDXQARJJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-14(26)23-8-2-9-24(12-11-23)18-7-10-25-13-17(21-19(25)22-18)15-3-5-16(20)6-4-15/h3-7,10,13H,2,8-9,11-12H2,1H3.
What are the key properties of 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)imidazo[1,2-a]pyrimidin-7-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 155566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).