4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H23Cl2FN4O2 — CID 46229995

IUPAC4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1
InChIInChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)
InChIKeyWIUDIZPAQFOMCD-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.97
Rot. Bonds4

About 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one

4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229995) has the molecular formula C23H23Cl2FN4O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229995
Molecular FormulaC23H23Cl2FN4O2
Molecular Weight477.37 g/mol
Exact Mass476.12
IUPAC Name4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1
InChIInChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31)
InChIKeyWIUDIZPAQFOMCD-UHFFFAOYSA-N
XLogP3.97
TPSA60.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229995) is 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCC(N2CCC2)CC1.
What is the InChIKey of 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is WIUDIZPAQFOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN4O2/c24-18-12-20-22(31)27-13-16(30(20)21(18)25)10-14-2-3-19(26)17(11-14)23(32)29-8-4-15(5-9-29)28-6-1-7-28/h2-3,11-13,15H,1,4-10H2,(H,27,31).
What are the key properties of 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one?
4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 477.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(azetidin-1-yl)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-6,7-dichloro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).