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

C20H20ClFN4O2 — CID 46230228

IUPAC7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)
InChIKeyJOQPDHQMLCLVBV-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.45
Rot. Bonds3

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

7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46230228) has the molecular formula C20H20ClFN4O2 and a molecular weight of 402.86 g/mol. Its IUPAC name is 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46230228
Molecular FormulaC20H20ClFN4O2
Molecular Weight402.86 g/mol
Exact Mass402.13
IUPAC Name7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F)N1CCCNCC1
InChIInChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27)
InChIKeyJOQPDHQMLCLVBV-UHFFFAOYSA-N
XLogP2.45
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-4-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 24871907
7-chloro-4-[[4-fluoro-3-[4-(4-methoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68690815
6,7-dichloro-4-[[4-fluoro-3-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68690993
6-chloro-4-[[4-fluoro-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]methyl]-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68688973
6,7-dichloro-4-[[3-(2,9-diazaspiro[4.5]decane-2-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171926988
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
6,7-dichloro-4-[[3-[4-(5-chloro-2-pyridinyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 87541283
6,7-dichloro-4-[[3-[4-[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 68688088
5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoic acid
CID 68689414
2-[4-[5-[(6,7-dichloro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-4-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-1-yl]ethylazanium;2,2,2-trifluoroacetate
CID 87540407
6,7-dichloro-4-[[4-fluoro-3-[4-(3-methylbutan-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2,2,2-trifluoroacetic acid
CID 171932071
4-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 24871786

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46230228) is 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-chloro-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)c3cc(Cl)cn23)ccc1F)N1CCCNCC1.
What is the InChIKey of 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is JOQPDHQMLCLVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2/c21-14-10-18-19(27)24-11-15(26(18)12-14)8-13-2-3-17(22)16(9-13)20(28)25-6-1-4-23-5-7-25/h2-3,9-12,23H,1,4-8H2,(H,24,27).
What are the key properties of 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 402.86 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46230228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).