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

C28H19FN4O — CID 118707953

IUPAC3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4ccc(F)cc4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C28H19FN4O/c1-33-17-23(27-26(33)16-20-5-2-3-8-24(20)31-27)19-6-4-7-22(15-19)34-28-30-14-13-25(32-28)18-9-11-21(29)12-10-18/h2-17H,1H3
InChIKeyONNOPIWURFBTBK-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.78
Rot. Bonds4

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

3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (PubChem CID 118707953) has the molecular formula C28H19FN4O and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.

Molecular Properties

Compound Name3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
PubChem CID118707953
Molecular FormulaC28H19FN4O
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline
SMILESCn1cc(-c2cccc(Oc3nccc(-c4ccc(F)cc4)n3)c2)c2nc3ccccc3cc21
InChIInChI=1S/C28H19FN4O/c1-33-17-23(27-26(33)16-20-5-2-3-8-24(20)31-27)19-6-4-7-22(15-19)34-28-30-14-13-25(32-28)18-9-11-21(29)12-10-18/h2-17H,1H3
InChIKeyONNOPIWURFBTBK-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-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The IUPAC name of 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline (CID 118707953) is 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline.
What is the SMILES notation for 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The canonical SMILES for 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is Cn1cc(-c2cccc(Oc3nccc(-c4ccc(F)cc4)n3)c2)c2nc3ccccc3cc21.
What is the InChIKey of 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
The InChIKey is ONNOPIWURFBTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O/c1-33-17-23(27-26(33)16-20-5-2-3-8-24(20)31-27)19-6-4-7-22(15-19)34-28-30-14-13-25(32-28)18-9-11-21(29)12-10-18/h2-17H,1H3.
What are the key properties of 3-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline?
3-[3-[4-(4-fluorophenyl)pyrimidin-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-[3-[4-(4-fluorophenyl)pyrimidin-2-yl]oxyphenyl]-1-methylpyrrolo[3,2-b]quinoline is sourced from PubChem (CID 118707953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).