4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide

C26H25FN6O3S — CID 126621008

IUPAC4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5ccc(F)c6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C26H25FN6O3S/c27-20-2-1-18(17-3-4-28-21(17)20)24-30-22-19-13-16(15-32-7-11-37(34)12-8-32)14-29-26(19)36-23(22)25(31-24)33-5-9-35-10-6-33/h1-4,13-14,28H,5-12,15H2
InChIKeyTXCVIFPDIQKZFZ-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.46
Rot. Bonds4

About 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide

4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide (PubChem CID 126621008) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
PubChem CID126621008
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5ccc(F)c6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C26H25FN6O3S/c27-20-2-1-18(17-3-4-28-21(17)20)24-30-22-19-13-16(15-32-7-11-37(34)12-8-32)14-29-26(19)36-23(22)25(31-24)33-5-9-35-10-6-33/h1-4,13-14,28H,5-12,15H2
InChIKeyTXCVIFPDIQKZFZ-UHFFFAOYSA-N
XLogP3.46
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide (CID 126621008) is 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide is O=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5ccc(F)c6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide?
The InChIKey is TXCVIFPDIQKZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-20-2-1-18(17-3-4-28-21(17)20)24-30-22-19-13-16(15-32-7-11-37(34)12-8-32)14-29-26(19)36-23(22)25(31-24)33-5-9-35-10-6-33/h1-4,13-14,28H,5-12,15H2.
What are the key properties of 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide?
4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide has a molecular weight of 520.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-fluoro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 126621008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).