4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one

C27H20F2N4O2 — CID 59558520

IUPAC4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
SMILESO=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(Oc4ccc(F)cc4F)nc2)cc1-3
InChIInChI=1S/C27H20F2N4O2/c28-16-3-5-22(19(29)9-16)35-23-6-2-15(13-31-23)20-10-18-14(12-30-20)1-4-17-24-21(32-25(17)18)11-27(7-8-27)33-26(24)34/h2-3,5-6,9-10,12-13,32H,1,4,7-8,11H2,(H,33,34)
InChIKeyFMPKTURSWGLHJT-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.13
Rot. Bonds3

About 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one

4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 59558520) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
PubChem CID59558520
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Name4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
SMILESO=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(Oc4ccc(F)cc4F)nc2)cc1-3
InChIInChI=1S/C27H20F2N4O2/c28-16-3-5-22(19(29)9-16)35-23-6-2-15(13-31-23)20-10-18-14(12-30-20)1-4-17-24-21(32-25(17)18)11-27(7-8-27)33-26(24)34/h2-3,5-6,9-10,12-13,32H,1,4,7-8,11H2,(H,33,34)
InChIKeyFMPKTURSWGLHJT-UHFFFAOYSA-N
XLogP5.13
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The IUPAC name of 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one (CID 59558520) is 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The canonical SMILES for 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one is O=C1NC2(CC2)Cc2[nH]c3c(c21)CCc1cnc(-c2ccc(Oc4ccc(F)cc4F)nc2)cc1-3.
What is the InChIKey of 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
The InChIKey is FMPKTURSWGLHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c28-16-3-5-22(19(29)9-16)35-23-6-2-15(13-31-23)20-10-18-14(12-30-20)1-4-17-24-21(32-25(17)18)11-27(7-8-27)33-26(24)34/h2-3,5-6,9-10,12-13,32H,1,4,7-8,11H2,(H,33,34).
What are the key properties of 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one?
4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 470.48 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-difluorophenoxy)-3-pyridinyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 59558520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).