3-[2-chloro-6-(trifluoromethoxy)phenyl]-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

C25H20ClF4N5O3 — CID 118152508

About 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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-chloro-6-(trifluoromethoxy)phenyl]-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 118152508) has the molecular formula C25H20ClF4N5O3 and a molecular weight of 549.91 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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 Name: 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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: 118152508
• Molecular Formula: C25H20ClF4N5O3
• Molecular Weight: 549.91 g/mol
• Exact Mass: 549.12
• IUPAC Name: 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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
• SMILES: Fc1cc2nc3c(n2cc1-c1cnc(N2CCOCC2)nc1)C(c1c(Cl)cccc1OC(F)(F)F)OCC3
• InChI: InChI=1S/C25H20ClF4N5O3/c26-16-2-1-3-19(38-25(28,29)30)21(16)23-22-18(4-7-37-23)33-20-10-17(27)15(13-35(20)22)14-11-31-24(32-12-14)34-5-8-36-9-6-34/h1-3,10-13,23H,4-9H2
• InChIKey: FISQRKGUUJPRDT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 74.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.91
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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-chloro-6-(trifluoromethoxy)phenyl]-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 118152508) is 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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-chloro-6-(trifluoromethoxy)phenyl]-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-chloro-6-(trifluoromethoxy)phenyl]-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(c1c(Cl)cccc1OC(F)(F)F)OCC3.

What is the InChIKey of 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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 FISQRKGUUJPRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O3/c26-16-2-1-3-19(38-25(28,29)30)21(16)23-22-18(4-7-37-23)33-20-10-17(27)15(13-35(20)22)14-11-31-24(32-12-14)34-5-8-36-9-6-34/h1-3,10-13,23H,4-9H2.

What are the key properties of 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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-chloro-6-(trifluoromethoxy)phenyl]-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 549.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-6-(trifluoromethoxy)phenyl]-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 118152508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).