4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H23FN4O2 — CID 46230515

IUPAC4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1
InChIInChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27)
InChIKeyFAUHOUDPXZQRLB-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.10
Rot. Bonds3

About 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230515) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230515
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1
InChIInChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27)
InChIKeyFAUHOUDPXZQRLB-UHFFFAOYSA-N
XLogP2.10
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.10
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]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230515) is 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-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]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1.
What is the InChIKey of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is FAUHOUDPXZQRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14-9-19-20(27)24-12-16(26(19)13-14)10-15-3-4-18(22)17(11-15)21(28)25-7-2-5-23-6-8-25/h3-4,9,11-13,23H,2,5-8,10H2,1H3,(H,24,27).
What are the key properties of 4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 382.44 g/mol, XLogP of 2.10, 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]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).