4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane

C53H45BClF6N9O8 — CID 158152764

About 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane

4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane (PubChem CID 158152764) has the molecular formula C53H45BClF6N9O8 and a molecular weight of 1096.25 g/mol. Its IUPAC name is 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane
• PubChem CID: 158152764
• Molecular Formula: C53H45BClF6N9O8
• Molecular Weight: 1096.25 g/mol
• Exact Mass: 1095.31
• IUPAC Name: 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc3c2C=C(C(F)(F)F)C3)OC1(C)C.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]c(C(F)(F)F)cc45)nc3c2c1.O=Cc1cnc2oc3c(N4CCOCC4)nc(Cl)nc3c2c1
• InChI: InChI=1S/C23H16F3N5O3.C16H18BF3O2.C14H11ClN4O3/c24-23(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;1-14(2)15(3,4)22-17(21-14)13-7-5-6-10-8-11(9-12(10)13)16(18,19)20;15-14-17-10-9-5-8(7-20)6-16-13(9)22-11(10)12(18-14)19-1-3-21-4-2-19/h1-3,8-11,28H,4-7H2;5-7,9H,8H2,1-4H3;5-7H,1-4H2
• InChIKey: FVHYZKKKZDAOLT-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 196.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.25
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane (CID 158152764) is 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2C=C(C(F)(F)F)C3)OC1(C)C.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cccc5[nH]c(C(F)(F)F)cc45)nc3c2c1.O=Cc1cnc2oc3c(N4CCOCC4)nc(Cl)nc3c2c1.

What is the InChIKey of 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane?

The InChIKey is FVHYZKKKZDAOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O3.C16H18BF3O2.C14H11ClN4O3/c24-23(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;1-14(2)15(3,4)22-17(21-14)13-7-5-6-10-8-11(9-12(10)13)16(18,19)20;15-14-17-10-9-5-8(7-20)6-16-13(9)22-11(10)12(18-14)19-1-3-21-4-2-19/h1-3,8-11,28H,4-7H2;5-7,9H,8H2,1-4H3;5-7H,1-4H2.

What are the key properties of 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane?

4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane has a molecular weight of 1096.25 g/mol, XLogP of 10.15, 6 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-morpholin-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;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;4,4,5,5-tetramethyl-2-[2-(trifluoromethyl)-1H-inden-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158152764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).