3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C24H20Cl2FN5O2 — CID 118152512

IUPAC3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cc(Cl)ccc1Cl)OCC3
InChIInChI=1S/C24H20Cl2FN5O2/c25-15-1-2-18(26)16(9-15)23-22-20(3-6-34-23)30-21-10-19(27)17(13-32(21)22)14-11-28-24(29-12-14)31-4-7-33-8-5-31/h1-2,9-13,23H,3-8H2
InChIKeyTZYDOMSVZILIRQ-UHFFFAOYSA-N
MW500.36 g/mol
LogP4.74
Rot. Bonds3

About 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 118152512) has the molecular formula C24H20Cl2FN5O2 and a molecular weight of 500.36 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID118152512
Molecular FormulaC24H20Cl2FN5O2
Molecular Weight500.36 g/mol
Exact Mass499.10
IUPAC Name3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESFc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cc(Cl)ccc1Cl)OCC3
InChIInChI=1S/C24H20Cl2FN5O2/c25-15-1-2-18(26)16(9-15)23-22-20(3-6-34-23)30-21-10-19(27)17(13-32(21)22)14-11-28-24(29-12-14)31-4-7-33-8-5-31/h1-2,9-13,23H,3-8H2
InChIKeyTZYDOMSVZILIRQ-UHFFFAOYSA-N
XLogP4.74
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 118152512) is 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Fc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1cc(Cl)ccc1Cl)OCC3.
What is the InChIKey of 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is TZYDOMSVZILIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O2/c25-15-1-2-18(26)16(9-15)23-22-20(3-6-34-23)30-21-10-19(27)17(13-32(21)22)14-11-28-24(29-12-14)31-4-7-33-8-5-31/h1-2,9-13,23H,3-8H2.
What are the key properties of 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 500.36 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 118152512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).