6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride

C57H52ClF6N11O7 — CID 157260108

About 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride

6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride (PubChem CID 157260108) has the molecular formula C57H52ClF6N11O7 and a molecular weight of 1152.55 g/mol. Its IUPAC name is 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride
• PubChem CID: 157260108
• Molecular Formula: C57H52ClF6N11O7
• Molecular Weight: 1152.55 g/mol
• Exact Mass: 1151.36
• IUPAC Name: 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride
• SMILES: C1C[C@@H]2C[C@H]1CO2.Cl.FC(F)(F)c1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6C[C@@H]7C[C@H]6CO7)cc5c4n3)cccc2[nH]1.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]c(C(F)(F)F)cc45)nc3c2c1
• InChI: InChI=1S/C28H25F3N6O3.C23H16F3N5O3.C6H10O.ClH/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;24-23(25,26)17-9-14-13(2-1-3-16(14)28-17)20-29-18-15-8-12(11-32)10-27-22(15)34-19(18)21(30-20)31-4-6-33-7-5-31;1-2-6-3-5(1)4-7-6;/h1-3,8,10-11,16-17,33H,4-7,9,12-14H2;1-3,8-11,28H,4-7H2;5-6H,1-4H2;1H/t16-,17-;;5-,6+;/m0.0./s1
• InChIKey: FTDSCNHRZSFTAS-WSZSCVLCSA-N
• XLogP: 10.94
• TPSA: 198.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.55
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride?

The IUPAC name of 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride (CID 157260108) is 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride.

What is the SMILES notation for 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride?

The canonical SMILES for 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride is C1C[C@@H]2C[C@H]1CO2.Cl.FC(F)(F)c1cc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6C[C@@H]7C[C@H]6CO7)cc5c4n3)cccc2[nH]1.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]c(C(F)(F)F)cc45)nc3c2c1.

What is the InChIKey of 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride?

The InChIKey is FTDSCNHRZSFTAS-WSZSCVLCSA-N. The full InChI is InChI=1S/C28H25F3N6O3.C23H16F3N5O3.C6H10O.ClH/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;24-23(25,26)17-9-14-13(2-1-3-16(14)28-17)20-29-18-15-8-12(11-32)10-27-22(15)34-19(18)21(30-20)31-4-6-33-7-5-31;1-2-6-3-5(1)4-7-6;/h1-3,8,10-11,16-17,33H,4-7,9,12-14H2;1-3,8-11,28H,4-7H2;5-6H,1-4H2;1H/t16-,17-;;5-,6+;/m0.0./s1.

What are the key properties of 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride?

6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride has a molecular weight of 1152.55 g/mol, XLogP of 10.94, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-12-[[(1S,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-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-12-carbaldehyde;(1R,4S)-2-oxabicyclo[2.2.1]heptane;hydrochloride is sourced from PubChem (CID 157260108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).