6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H25F3N6O3 — CID 135312778

About 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 135312778) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 135312778
• Molecular Formula: C28H25F3N6O3
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.19
• IUPAC Name: 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: FC(F)(F)c1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6CC7C[C@H]6CO7)cc5c4n3)cccc2[nH]1
• InChI: InChI=1S/C28H25F3N6O3/c29-28(30,31)22-10-19-18(2-1-3-21(19)33-22)25-34-23-20-8-15(12-37-13-17-9-16(37)14-39-17)11-32-27(20)40-24(23)26(35-25)36-4-6-38-7-5-36/h1-3,8,10-11,16-17,33H,4-7,9,12-14H2/t16-,17?/m0/s1
• InChIKey: RPJHYZNXVHSPPT-BHWOMJMDSA-N
• XLogP: 4.75
• TPSA: 92.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 135312778) is 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is FC(F)(F)c1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6CC7C[C@H]6CO7)cc5c4n3)cccc2[nH]1.

What is the InChIKey of 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is RPJHYZNXVHSPPT-BHWOMJMDSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c29-28(30,31)22-10-19-18(2-1-3-21(19)33-22)25-34-23-20-8-15(12-37-13-17-9-16(37)14-39-17)11-32-27(20)40-24(23)26(35-25)36-4-6-38-7-5-36/h1-3,8,10-11,16-17,33H,4-7,9,12-14H2/t16-,17?/m0/s1.

What are the key properties of 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 550.54 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-12-[[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-4-[2-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 135312778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).