6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C27H21Cl2FN6O2 — CID 46229944

IUPAC6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncc3ccccc3n2)CC1
InChIInChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)
InChIKeyBGCVPVYSYBYSLA-UHFFFAOYSA-N
MW551.41 g/mol
LogP4.57
Rot. Bonds4

About 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229944) has the molecular formula C27H21Cl2FN6O2 and a molecular weight of 551.41 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229944
Molecular FormulaC27H21Cl2FN6O2
Molecular Weight551.41 g/mol
Exact Mass550.11
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncc3ccccc3n2)CC1
InChIInChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37)
InChIKeyBGCVPVYSYBYSLA-UHFFFAOYSA-N
XLogP4.57
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229944) is 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncc3ccccc3n2)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is BGCVPVYSYBYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN6O2/c28-20-13-23-25(37)31-15-18(36(23)24(20)29)11-16-5-6-21(30)19(12-16)26(38)34-7-9-35(10-8-34)27-32-14-17-3-1-2-4-22(17)33-27/h1-6,12-15H,7-11H2,(H,31,37).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 551.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-(4-quinazolin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).