4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide

C27H25F3N6O4S — CID 126621073

IUPAC4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(OC(F)(F)F)ccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H25F3N6O4S/c28-27(29,30)40-20-2-1-19-17(3-4-31-19)21(20)24-33-22-18-13-16(15-35-7-11-41(37)12-8-35)14-32-26(18)39-23(22)25(34-24)36-5-9-38-10-6-36/h1-4,13-14,31H,5-12,15H2
InChIKeyOWKNKLISGUYCKH-UHFFFAOYSA-N
MW586.60 g/mol
LogP4.22
Rot. Bonds5

About 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide

4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 126621073) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID126621073
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC Name4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(OC(F)(F)F)ccc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H25F3N6O4S/c28-27(29,30)40-20-2-1-19-17(3-4-31-19)21(20)24-33-22-18-13-16(15-35-7-11-41(37)12-8-35)14-32-26(18)39-23(22)25(34-24)36-5-9-38-10-6-36/h1-4,13-14,31H,5-12,15H2
InChIKeyOWKNKLISGUYCKH-UHFFFAOYSA-N
XLogP4.22
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide (CID 126621073) is 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide is O=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(OC(F)(F)F)ccc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is OWKNKLISGUYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c28-27(29,30)40-20-2-1-19-17(3-4-31-19)21(20)24-33-22-18-13-16(15-35-7-11-41(37)12-8-35)14-32-26(18)39-23(22)25(34-24)36-5-9-38-10-6-36/h1-4,13-14,31H,5-12,15H2.
What are the key properties of 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 586.60 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-morpholin-4-yl-4-[5-(trifluoromethoxy)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 126621073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).