4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide

C27H25F3N6O3S — CID 126620986

IUPAC4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(C(F)(F)F)cc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)17-12-19(18-1-2-31-21(18)13-17)24-33-22-20-11-16(15-35-5-9-40(37)10-6-35)14-32-26(20)39-23(22)25(34-24)36-3-7-38-8-4-36/h1-2,11-14,31H,3-10,15H2
InChIKeyHKVGGVDPNHKHRZ-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.34
Rot. Bonds4

About 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide

4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 126620986) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID126620986
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(C(F)(F)F)cc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C27H25F3N6O3S/c28-27(29,30)17-12-19(18-1-2-31-21(18)13-17)24-33-22-20-11-16(15-35-5-9-40(37)10-6-35)14-32-26(20)39-23(22)25(34-24)36-3-7-38-8-4-36/h1-2,11-14,31H,3-10,15H2
InChIKeyHKVGGVDPNHKHRZ-UHFFFAOYSA-N
XLogP4.34
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[6-morpholin-4-yl-4-[6-(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-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-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide (CID 126620986) is 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide is O=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(C(F)(F)F)cc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is HKVGGVDPNHKHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)17-12-19(18-1-2-31-21(18)13-17)24-33-22-20-11-16(15-35-5-9-40(37)10-6-35)14-32-26(20)39-23(22)25(34-24)36-3-7-38-8-4-36/h1-2,11-14,31H,3-10,15H2.
What are the key properties of 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 570.60 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-morpholin-4-yl-4-[6-(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-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 126620986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).