4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C20H21FN4O2 — CID 23624268

IUPAC4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26)
InChIKeyPUAVIRQWDQMZBS-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.79
Rot. Bonds3

About 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 23624268) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID23624268
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26)
InChIKeyPUAVIRQWDQMZBS-UHFFFAOYSA-N
XLogP1.79
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 23624268) is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CCCNCC1.
What is the InChIKey of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is PUAVIRQWDQMZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c21-17-5-4-14(11-15-13-23-19(26)18-3-1-9-25(15)18)12-16(17)20(27)24-8-2-6-22-7-10-24/h1,3-5,9,12-13,22H,2,6-8,10-11H2,(H,23,26).
What are the key properties of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 368.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 23624268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).