3-(3-chlorophenyl)-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

C24H21ClFN5O2 — CID 118152489

IUPAC3-(3-chlorophenyl)-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(c1cccc(Cl)c1)OCC3
InChIInChI=1S/C24H21ClFN5O2/c25-17-3-1-2-15(10-17)23-22-20(4-7-33-23)29-21-11-19(26)18(14-31(21)22)16-12-27-24(28-13-16)30-5-8-32-9-6-30/h1-3,10-14,23H,4-9H2
InChIKeyCFYBVVHZZLDZRK-UHFFFAOYSA-N
MW465.92 g/mol
LogP4.08
Rot. Bonds3

About 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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 118152489) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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 CID118152489
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name3-(3-chlorophenyl)-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(c1cccc(Cl)c1)OCC3
InChIInChI=1S/C24H21ClFN5O2/c25-17-3-1-2-15(10-17)23-22-20(4-7-33-23)29-21-11-19(26)18(14-31(21)22)16-12-27-24(28-13-16)30-5-8-32-9-6-30/h1-3,10-14,23H,4-9H2
InChIKeyCFYBVVHZZLDZRK-UHFFFAOYSA-N
XLogP4.08
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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 118152489) is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c1cccc(Cl)c1)OCC3.
What is the InChIKey of 3-(3-chlorophenyl)-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 CFYBVVHZZLDZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c25-17-3-1-2-15(10-17)23-22-20(4-7-33-23)29-21-11-19(26)18(14-31(21)22)16-12-27-24(28-13-16)30-5-8-32-9-6-30/h1-3,10-14,23H,4-9H2.
What are the key properties of 3-(3-chlorophenyl)-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-(3-chlorophenyl)-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 465.92 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-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 118152489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).