About 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166092363) has the molecular formula C28H30F2N6O2
and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
Molecular Properties
| Compound Name | 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one |
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| PubChem CID | 166092363 |
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| Molecular Formula | C28H30F2N6O2 |
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| Molecular Weight | 520.58 g/mol |
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| Exact Mass | 520.24 |
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| IUPAC Name | 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one |
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| SMILES | Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCCC3)c2)nc1-c1cc(F)c2c(c1)CCNC2=O |
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| InChI | InChI=1S/C28H30F2N6O2/c29-21-15-19(13-17-5-6-32-28(37)23(17)21)25-27(31)34-26(30)24(33-25)18-3-4-22(36-9-11-38-12-10-36)20(14-18)16-35-7-1-2-8-35/h3-4,13-15H,1-2,5-12,16H2,(H2,31,34)(H,32,37) |
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| InChIKey | XCZYDQULTBTVMN-UHFFFAOYSA-N |
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| XLogP | 3.39 |
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| TPSA | 96.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.58 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166092363) is 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is Nc1nc(F)c(-c2ccc(N3CCOCC3)c(CN3CCCC3)c2)nc1-c1cc(F)c2c(c1)CCNC2=O.
What is the InChIKey of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is XCZYDQULTBTVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c29-21-15-19(13-17-5-6-32-28(37)23(17)21)25-27(31)34-26(30)24(33-25)18-3-4-22(36-9-11-38-12-10-36)20(14-18)16-35-7-1-2-8-35/h3-4,13-15H,1-2,5-12,16H2,(H2,31,34)(H,32,37).
What are the key properties of 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 520.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-5-fluoro-6-[4-morpholin-4-yl-3-(pyrrolidin-1-ylmethyl)phenyl]pyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166092363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).