14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol

C26H26FN5O2 — CID 122622039

IUPAC14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol
SMILESOC1(c2cccc(F)c2)CCCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21
InChIInChI=1S/C26H26FN5O2/c27-21-5-3-4-20(14-21)26(33)9-2-1-6-22-24(26)32-17-18(7-8-23(32)30-22)19-15-28-25(29-16-19)31-10-12-34-13-11-31/h3-5,7-8,14-17,33H,1-2,6,9-13H2
InChIKeyHERAFUIJTGAXCF-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.73
Rot. Bonds3

About 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol

14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol (PubChem CID 122622039) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol.

Molecular Properties

Compound Name14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol
PubChem CID122622039
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol
SMILESOC1(c2cccc(F)c2)CCCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21
InChIInChI=1S/C26H26FN5O2/c27-21-5-3-4-20(14-21)26(33)9-2-1-6-22-24(26)32-17-18(7-8-23(32)30-22)19-15-28-25(29-16-19)31-10-12-34-13-11-31/h3-5,7-8,14-17,33H,1-2,6,9-13H2
InChIKeyHERAFUIJTGAXCF-UHFFFAOYSA-N
XLogP3.73
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?
The IUPAC name of 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol (CID 122622039) is 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol.
What is the SMILES notation for 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?
The canonical SMILES for 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol is OC1(c2cccc(F)c2)CCCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21.
What is the InChIKey of 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?
The InChIKey is HERAFUIJTGAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c27-21-5-3-4-20(14-21)26(33)9-2-1-6-22-24(26)32-17-18(7-8-23(32)30-22)19-15-28-25(29-16-19)31-10-12-34-13-11-31/h3-5,7-8,14-17,33H,1-2,6,9-13H2.
What are the key properties of 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?
14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol has a molecular weight of 459.53 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol is sourced from PubChem (CID 122622039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).