14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene

C27H22FN3O2 — CID 2136895

IUPAC14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1
InChIInChI=1S/C27H22FN3O2/c1-2-17-6-8-19(9-7-17)26-22-16-31(15-18-4-3-5-20(28)12-18)23-14-25-24(32-10-11-33-25)13-21(23)27(22)30-29-26/h3-9,12-14,16H,2,10-11,15H2,1H3
InChIKeyPJQKSNLOURSHCL-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.72
Rot. Bonds4

About 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene

14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene (PubChem CID 2136895) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene.

Molecular Properties

Compound Name14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
PubChem CID2136895
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene
SMILESCCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1
InChIInChI=1S/C27H22FN3O2/c1-2-17-6-8-19(9-7-17)26-22-16-31(15-18-4-3-5-20(28)12-18)23-14-25-24(32-10-11-33-25)13-21(23)27(22)30-29-26/h3-9,12-14,16H,2,10-11,15H2,1H3
InChIKeyPJQKSNLOURSHCL-UHFFFAOYSA-N
XLogP5.72
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?
The IUPAC name of 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene (CID 2136895) is 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene.
What is the SMILES notation for 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?
The canonical SMILES for 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene is CCc1ccc(-c2nnc3c4cc5c(cc4n(Cc4cccc(F)c4)cc2-3)OCCO5)cc1.
What is the InChIKey of 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?
The InChIKey is PJQKSNLOURSHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-2-17-6-8-19(9-7-17)26-22-16-31(15-18-4-3-5-20(28)12-18)23-14-25-24(32-10-11-33-25)13-21(23)27(22)30-29-26/h3-9,12-14,16H,2,10-11,15H2,1H3.
What are the key properties of 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene?
14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene has a molecular weight of 439.49 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4-ethylphenyl)-17-[(3-fluorophenyl)methyl]-4,7-dioxa-12,13,17-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11,13,15-hexaene is sourced from PubChem (CID 2136895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).