4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one

C52H50N12O7S3 — CID 126620995

About 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one

4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one (PubChem CID 126620995) has the molecular formula C52H50N12O7S3 and a molecular weight of 1051.25 g/mol. Its IUPAC name is 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one
• PubChem CID: 126620995
• Molecular Formula: C52H50N12O7S3
• Molecular Weight: 1051.25 g/mol
• Exact Mass: 1050.31
• IUPAC Name: 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one
• SMILES: O=C1Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCS(=O)C(n6ccc7c(-c8nc(N9CCOCC9)c9sc%10ncc(CN%11CCS(=O)(=O)CC%11)cc%10c9n8)cccc76)C5)cc4c3n2)N1
• InChI: InChI=1S/C52H50N12O7S3/c65-41-25-36-35(3-1-5-39(36)55-41)48-56-43-37-23-31(26-53-51(37)71-45(43)49(58-48)62-9-16-69-17-10-62)29-61-13-20-73(66)42(30-61)64-8-7-33-34(4-2-6-40(33)64)47-57-44-38-24-32(28-60-14-21-74(67,68)22-15-60)27-54-52(38)72-46(44)50(59-47)63-11-18-70-19-12-63/h1-8,23-24,26-27,42H,9-22,25,28-30H2,(H,55,65)
• InChIKey: CBMQUIRAWKNELU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 207.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.25
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one?

The IUPAC name of 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one (CID 126620995) is 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one.

What is the SMILES notation for 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one?

The canonical SMILES for 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one is O=C1Cc2c(cccc2-c2nc(N3CCOCC3)c3oc4ncc(CN5CCS(=O)C(n6ccc7c(-c8nc(N9CCOCC9)c9sc%10ncc(CN%11CCS(=O)(=O)CC%11)cc%10c9n8)cccc76)C5)cc4c3n2)N1.

What is the InChIKey of 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one?

The InChIKey is CBMQUIRAWKNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N12O7S3/c65-41-25-36-35(3-1-5-39(36)55-41)48-56-43-37-23-31(26-53-51(37)71-45(43)49(58-48)62-9-16-69-17-10-62)29-61-13-20-73(66)42(30-61)64-8-7-33-34(4-2-6-40(33)64)47-57-44-38-24-32(28-60-14-21-74(67,68)22-15-60)27-54-52(38)72-46(44)50(59-47)63-11-18-70-19-12-63/h1-8,23-24,26-27,42H,9-22,25,28-30H2,(H,55,65).

What are the key properties of 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one?

4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one has a molecular weight of 1051.25 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[[2-[4-[12-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-morpholin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]indol-1-yl]-1-oxo-1,4-thiazinan-4-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-hexaen-4-yl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 126620995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).