4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

C58H62BClF2N12O8 — CID 159406063

About 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole

4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (PubChem CID 159406063) has the molecular formula C58H62BClF2N12O8 and a molecular weight of 1139.47 g/mol. Its IUPAC name is 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

Molecular Properties

• Compound Name: 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• PubChem CID: 159406063
• Molecular Formula: C58H62BClF2N12O8
• Molecular Weight: 1139.47 g/mol
• Exact Mass: 1138.46
• IUPAC Name: 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• SMILES: CC1(C)OB(c2cc(F)cc3[nH]ccc23)OC1(C)C.COC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(F)cc6[nH]ccc56)nc4c3c2)C1.COC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(Cl)nc4c3c2)C1
• InChI: InChI=1S/C26H25FN6O3.C18H20ClN5O3.C14H17BFNO2/c1-34-17-13-32(14-17)12-15-8-20-22-23(36-26(20)29-11-15)25(33-4-6-35-7-5-33)31-24(30-22)19-9-16(27)10-21-18(19)2-3-28-21;1-25-12-9-23(10-12)8-11-6-13-14-15(27-17(13)20-7-11)16(22-18(19)21-14)24-2-4-26-5-3-24;1-13(2)14(3,4)19-15(18-13)11-7-9(16)8-12-10(11)5-6-17-12/h2-3,8-11,17,28H,4-7,12-14H2,1H3;6-7,12H,2-5,8-10H2,1H3;5-8,17H,1-4H3
• InChIKey: LNYRZAQIOCXZBO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 203.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.47
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The IUPAC name of 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole (CID 159406063) is 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole.

What is the SMILES notation for 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The canonical SMILES for 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is CC1(C)OB(c2cc(F)cc3[nH]ccc23)OC1(C)C.COC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(F)cc6[nH]ccc56)nc4c3c2)C1.COC1CN(Cc2cnc3oc4c(N5CCOCC5)nc(Cl)nc4c3c2)C1.

What is the InChIKey of 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

The InChIKey is LNYRZAQIOCXZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3.C18H20ClN5O3.C14H17BFNO2/c1-34-17-13-32(14-17)12-15-8-20-22-23(36-26(20)29-11-15)25(33-4-6-35-7-5-33)31-24(30-22)19-9-16(27)10-21-18(19)2-3-28-21;1-25-12-9-23(10-12)8-11-6-13-14-15(27-17(13)20-7-11)16(22-18(19)21-14)24-2-4-26-5-3-24;1-13(2)14(3,4)19-15(18-13)11-7-9(16)8-12-10(11)5-6-17-12/h2-3,8-11,17,28H,4-7,12-14H2,1H3;6-7,12H,2-5,8-10H2,1H3;5-8,17H,1-4H3.

What are the key properties of 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole?

4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole has a molecular weight of 1139.47 g/mol, XLogP of 8.42, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-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;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole is sourced from PubChem (CID 159406063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).