3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline

C28H19FN4O — CID 118707958

IUPAC3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2ccc(Oc3nccnc3-c3ccc(F)cc3)cc2)c2nc3ccccc3cc21
InChIInChI=1S/C28H19FN4O/c1-33-17-23(27-25(33)16-20-4-2-3-5-24(20)32-27)18-8-12-22(13-9-18)34-28-26(30-14-15-31-28)19-6-10-21(29)11-7-19/h2-17H,1H3
InChIKeyJZJUZGPYBJEDSE-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.78
Rot. Bonds4

About 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline

3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (PubChem CID 118707958) has the molecular formula C28H19FN4O and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.

Molecular Properties

Compound Name3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
PubChem CID118707958
Molecular FormulaC28H19FN4O
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2ccc(Oc3nccnc3-c3ccc(F)cc3)cc2)c2nc3ccccc3cc21
InChIInChI=1S/C28H19FN4O/c1-33-17-23(27-25(33)16-20-4-2-3-5-24(20)32-27)18-8-12-22(13-9-18)34-28-26(30-14-15-31-28)19-6-10-21(29)11-7-19/h2-17H,1H3
InChIKeyJZJUZGPYBJEDSE-UHFFFAOYSA-N
XLogP6.78
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The IUPAC name of 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (CID 118707958) is 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.
What is the SMILES notation for 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The canonical SMILES for 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is Cn1cc(-c2ccc(Oc3nccnc3-c3ccc(F)cc3)cc2)c2nc3ccccc3cc21.
What is the InChIKey of 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The InChIKey is JZJUZGPYBJEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O/c1-33-17-23(27-25(33)16-20-4-2-3-5-24(20)32-27)18-8-12-22(13-9-18)34-28-26(30-14-15-31-28)19-6-10-21(29)11-7-19/h2-17H,1H3.
What are the key properties of 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline has a molecular weight of 446.49 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-fluorophenyl)pyrazin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is sourced from PubChem (CID 118707958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).